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CHEMDIV-ZINC03024685

 MMsINC code: MMs00904071
Type: Neutral
Formula: C27H30FN3O3S
SMILES:   S(=O)(=O)(N1CC(N(CC1)c1cc(ccc1)C)C)c1cc(C(=O)Nc2ccc(cc2)CC)c
(F)cc1
InChI:   InChI=1/C27H30FN3O3S/c1-4-21-8-10-22(11-9-21)29-27(32)25-17-24(12-13-26(25)28)35(33,34)30-14-15-31(20(3)18-30)23-7-5-6-19(2)16-23/h5-13,16-17,20H,4,14-15,18H2,1-3H3,(H,29,32)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.619 g/mol  logS: -7.22427  SlogP: 4.84819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569402  Sterimol/B1: 2.12356  Sterimol/B2: 4.12566  Sterimol/B3: 4.59046
  Sterimol/B4: 10.8922  Sterimol/L: 20.654 
 
 Surface and Volume Properties
  Accessible surface: 805.599  Positive charged surface: 483.572  Negative charged surface: 322.027  Volume: 467.375
  Hydrophobic surface: 670.113  Hydrophilic surface: 135.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.