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ENAMINE-ZINC02167222

 MMsINC code: MMs01248300
Type: Tautomer
Formula: C6H6N4S3
SMILES:   Sc1nc(S)nc2nc(S)n(c12)C
InChI:   InChI=1/C6H6N4S3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.34 g/mol  logS: -5.93463  SlogP: 1.5886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497661  Sterimol/B1: 2.55  Sterimol/B2: 2.80442  Sterimol/B3: 3.89849
  Sterimol/B4: 5.24366  Sterimol/L: 12.0491 
 
 Surface and Volume Properties
  Accessible surface: 389.391  Positive charged surface: 181.553  Negative charged surface: 207.838  Volume: 182.25
  Hydrophobic surface: 146.857  Hydrophilic surface: 242.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01248299
ENAMINE-ZINC02167222