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ENAMINE-ZINC03417877

 MMsINC code: MMs01430098
Type: Neutral
Formula: C19H17N3O2S
SMILES:   s1ccnc1NC(=O)C(NC(=O)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C19H17N3O2S/c23-17(15-9-5-2-6-10-15)21-16(13-14-7-3-1-4-8-14)18(24)22-19-20-11-12-25-19/h1-12,16H,13H2,(H,21,23)(H,20,22,24)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -4.82818  SlogP: 3.12287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495738  Sterimol/B1: 2.75809  Sterimol/B2: 3.10964  Sterimol/B3: 3.31086
  Sterimol/B4: 9.48091  Sterimol/L: 16.5416 
 
 Surface and Volume Properties
  Accessible surface: 588.347  Positive charged surface: 331.32  Negative charged surface: 257.028  Volume: 326
  Hydrophobic surface: 503.046  Hydrophilic surface: 85.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.