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PUBCHEM-ZINC00325619

 MMsINC code: MMs02654767
Type: Neutral
Formula: C16H17N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccccc1)CC=C)C
InChI:   InChI=1/C16H17N3O2S/c1-3-9-19(15(21)13-7-5-4-6-8-13)11-14(20)18-16-17-10-12(2)22-16/h3-8,10H,1,9,11H2,2H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.397 g/mol  logS: -3.70244  SlogP: 2.71842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691931  Sterimol/B1: 3.29078  Sterimol/B2: 3.78593  Sterimol/B3: 5.44884
  Sterimol/B4: 6.76869  Sterimol/L: 15.2643 
 
 Surface and Volume Properties
  Accessible surface: 567.591  Positive charged surface: 325.632  Negative charged surface: 241.958  Volume: 295.625
  Hydrophobic surface: 436.112  Hydrophilic surface: 131.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.