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MAYBRIDGE-ZINC02151346

 MMsINC code: MMs02158775
Type: Neutral
Formula: C9H10N4O3S3
SMILES:   s1cc(nc1-c1nc(sc1)C)C(=O)NNS(=O)(=O)C
InChI:   InChI=1/C9H10N4O3S3/c1-5-10-7(4-17-5)9-11-6(3-18-9)8(14)12-13-19(2,15)16/h3-4,13H,1-2H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.402 g/mol  logS: -2.27296  SlogP: 0.76902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276125  Sterimol/B1: 2.06756  Sterimol/B2: 2.39322  Sterimol/B3: 3.73206
  Sterimol/B4: 8.39827  Sterimol/L: 14.9548 
 
 Surface and Volume Properties
  Accessible surface: 515.264  Positive charged surface: 224.027  Negative charged surface: 291.237  Volume: 247
  Hydrophobic surface: 341.331  Hydrophilic surface: 173.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.