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CHEMDIV-ZINC04919817

 MMsINC code: MMs00967296
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1cc(ccc1)C)c1cccnc1
InChI:   InChI=1/C20H25N3O3S/c1-16-5-2-6-17(13-16)9-11-22-20(24)18-7-4-12-23(15-18)27(25,26)19-8-3-10-21-14-19/h2-3,5-6,8,10,13-14,18H,4,7,9,11-12,15H2,1H3,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -2.82502  SlogP: 2.14959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534199  Sterimol/B1: 3.58703  Sterimol/B2: 3.60569  Sterimol/B3: 4.49166
  Sterimol/B4: 6.82621  Sterimol/L: 18.1822 
 
 Surface and Volume Properties
  Accessible surface: 659.078  Positive charged surface: 428.912  Negative charged surface: 230.166  Volume: 368.5
  Hydrophobic surface: 546.528  Hydrophilic surface: 112.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.