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KEYORGANICS-ZINC01406876

 MMsINC code: MMs02109619
Type: Neutral
Formula: C15H14N4O2S2
SMILES:   s1cccc1-c1nnc(SCc2ccc(cc2)C(OC)=O)n1N
InChI:   InChI=1/C15H14N4O2S2/c1-21-14(20)11-6-4-10(5-7-11)9-23-15-18-17-13(19(15)16)12-3-2-8-22-12/h2-8H,9,16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.435 g/mol  logS: -6.04429  SlogP: 3.0657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281017  Sterimol/B1: 2.96201  Sterimol/B2: 3.23939  Sterimol/B3: 3.78509
  Sterimol/B4: 4.22157  Sterimol/L: 20.6487 
 
 Surface and Volume Properties
  Accessible surface: 595.624  Positive charged surface: 333.037  Negative charged surface: 262.587  Volume: 304.875
  Hydrophobic surface: 427.175  Hydrophilic surface: 168.449
 
 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.