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ENAMINE-ZINC05937573

 MMsINC code: MMs01646572
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S(CCC(NC(=O)N)C(=O)Nc1ccc(OCc2ccccc2)cc1)C
InChI:   InChI=1/C19H23N3O3S/c1-26-12-11-17(22-19(20)24)18(23)21-15-7-9-16(10-8-15)25-13-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,21,23)(H3,20,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -4.71868  SlogP: 3.2605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383569  Sterimol/B1: 2.18799  Sterimol/B2: 3.35338  Sterimol/B3: 4.1997
  Sterimol/B4: 7.82949  Sterimol/L: 21.4329 
 
 Surface and Volume Properties
  Accessible surface: 687.141  Positive charged surface: 421.059  Negative charged surface: 266.082  Volume: 355.75
  Hydrophobic surface: 495.379  Hydrophilic surface: 191.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.