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NCID-ZINC01652797

 MMsINC code: MMs02291944
Type: Neutral
Formula: C14H12N4O3S2
SMILES:   S1N(C(=O)c2c1cccc2)c1ccc(S(=O)(=O)N=C(N)N)cc1
InChI:   InChI=1/C14H12N4O3S2/c15-14(16)17-23(20,21)10-7-5-9(6-8-10)18-13(19)11-3-1-2-4-12(11)22-18/h1-8H,(H4,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.407 g/mol  logS: -5.10419  SlogP: 1.3162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352765  Sterimol/B1: 3.11482  Sterimol/B2: 3.54052  Sterimol/B3: 3.99121
  Sterimol/B4: 4.76239  Sterimol/L: 18.2095 
 
 Surface and Volume Properties
  Accessible surface: 555.544  Positive charged surface: 275.122  Negative charged surface: 280.422  Volume: 284.875
  Hydrophobic surface: 332.19  Hydrophilic surface: 223.354
 
 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.