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NCID-ZINC01639434

 MMsINC code: MMs02281686
Type: Neutral
Formula: C12H16N6O3S
SMILES:   S(OCC1CC(n2c3ncnc(NC)c3nc2)C=C1)(=O)(=O)N
InChI:   InChI=1/C12H16N6O3S/c1-14-11-10-12(16-6-15-11)18(7-17-10)9-3-2-8(4-9)5-21-22(13,19)20/h2-3,6-9H,4-5H2,1H3,(H2,13,19,20)(H,14,15,16)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.365 g/mol  logS: -2.53823  SlogP: 0.3008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200917  Sterimol/B1: 3.70123  Sterimol/B2: 4.58412  Sterimol/B3: 4.87413
  Sterimol/B4: 6.15978  Sterimol/L: 13.0485 
 
 Surface and Volume Properties
  Accessible surface: 508.032  Positive charged surface: 364.549  Negative charged surface: 143.483  Volume: 272.875
  Hydrophobic surface: 280.161  Hydrophilic surface: 227.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.