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PUBCHEM-ZINC06228916

 MMsINC code: MMs03623973
Type: Neutral
Formula: C16H17N3O2S2
SMILES:   s1c2cc(ccc2nc1NC(=S)N(CC=C)CC=C)C(OC)=O
InChI:   InChI=1/C16H17N3O2S2/c1-4-8-19(9-5-2)16(22)18-15-17-12-7-6-11(14(20)21-3)10-13(12)23-15/h4-7,10H,1-2,8-9H2,3H3,(H,17,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.463 g/mol  logS: -5.43682  SlogP: 3.4537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241199  Sterimol/B1: 3.04248  Sterimol/B2: 3.269  Sterimol/B3: 4.48954
  Sterimol/B4: 5.10374  Sterimol/L: 18.6746 
 
 Surface and Volume Properties
  Accessible surface: 608.614  Positive charged surface: 354.318  Negative charged surface: 254.297  Volume: 321.25
  Hydrophobic surface: 387.695  Hydrophilic surface: 220.919
 
 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.