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ASINEX-ZINC04944436

 MMsINC code: MMs00409269
Type: Neutral
Formula: C16H17N3O3S
SMILES:   S(CCC)C=1NC(=O)C2=C(NC(=O)CC2c2ccc(O)cc2)N=1
InChI:   InChI=1/C16H17N3O3S/c1-2-7-23-16-18-14-13(15(22)19-16)11(8-12(21)17-14)9-3-5-10(20)6-4-9/h3-6,11,20H,2,7-8H2,1H3,(H2,17,18,19,21,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=7.25338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -4.15308  SlogP: 1.8363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143184  Sterimol/B1: 3.61546  Sterimol/B2: 4.56257  Sterimol/B3: 4.82561
  Sterimol/B4: 5.36138  Sterimol/L: 16.0073 
 
 Surface and Volume Properties
  Accessible surface: 561.884  Positive charged surface: 345.871  Negative charged surface: 216.013  Volume: 295.625
  Hydrophobic surface: 302.709  Hydrophilic surface: 259.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.