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ENAMINE-ZINC02659117

 MMsINC code: MMs01280983
Type: Neutral
Formula: C17H12N4O3S
SMILES:   s1c2c(nc1NC(=O)CN1NC(=O)c3c(cccc3)C1=O)cccc2
InChI:   InChI=1/C17H12N4O3S/c22-14(19-17-18-12-7-3-4-8-13(12)25-17)9-21-16(24)11-6-2-1-5-10(11)15(23)20-21/h1-8H,9H2,(H,20,23)(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.374 g/mol  logS: -5.11519  SlogP: 2.0356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612735  Sterimol/B1: 2.84414  Sterimol/B2: 4.16422  Sterimol/B3: 4.51862
  Sterimol/B4: 5.97486  Sterimol/L: 18.26 
 
 Surface and Volume Properties
  Accessible surface: 577.364  Positive charged surface: 309.994  Negative charged surface: 267.37  Volume: 300.75
  Hydrophobic surface: 394.2  Hydrophilic surface: 183.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.