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CHEMDIV-ZINC05085420

 MMsINC code: MMs00988740
Type: Neutral
Formula: C23H27N3O2S
SMILES:   s1c2cc(n(c2cc1)CC)C(=O)N1CCC(CC1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C23H27N3O2S/c1-3-26-19-11-14-29-21(19)15-20(26)23(28)25-12-9-18(10-13-25)22(27)24-16(2)17-7-5-4-6-8-17/h4-8,11,14-16,18H,3,9-10,12-13H2,1-2H3,(H,24,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -4.28815  SlogP: 4.8142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829288  Sterimol/B1: 2.31475  Sterimol/B2: 3.67228  Sterimol/B3: 6.44041
  Sterimol/B4: 7.20357  Sterimol/L: 18.8586 
 
 Surface and Volume Properties
  Accessible surface: 694.275  Positive charged surface: 413.442  Negative charged surface: 280.833  Volume: 399.875
  Hydrophobic surface: 597.086  Hydrophilic surface: 97.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.