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IFLAB-ZINC04314825

 MMsINC code: MMs02039031
Type: Neutral
Formula: C10H10N4O2S2
SMILES:   s1ccnc1NC(=O)CSC1=NC(=O)NC=C1C
InChI:   InChI=1/C10H10N4O2S2/c1-6-4-12-9(16)14-8(6)18-5-7(15)13-10-11-2-3-17-10/h2-4H,5H2,1H3,(H,11,13,15)(H,12,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.348 g/mol  logS: -3.19919  SlogP: 1.8403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00665698  Sterimol/B1: 1.969  Sterimol/B2: 2.37565  Sterimol/B3: 2.37708
  Sterimol/B4: 7.17687  Sterimol/L: 15.9306 
 
 Surface and Volume Properties
  Accessible surface: 476.955  Positive charged surface: 269.367  Negative charged surface: 207.588  Volume: 236
  Hydrophobic surface: 283.199  Hydrophilic surface: 193.756
 
 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.