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NCID-ZINC01610254

 MMsINC code: MMs02261102
Type: Neutral
Formula: C10H12N4OS2
SMILES:   s1cc(nc1-c1nc(sc1)C)C(=O)NCCN
InChI:   InChI=1/C10H12N4OS2/c1-6-13-8(5-16-6)10-14-7(4-17-10)9(15)12-3-2-11/h4-5H,2-3,11H2,1H3,(H,12,15)

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Potential Energy
Epot(MMFF94)=41.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.365 g/mol  logS: -1.7613  SlogP: 1.26352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014161  Sterimol/B1: 1.969  Sterimol/B2: 2.45989  Sterimol/B3: 2.50917
  Sterimol/B4: 8.42218  Sterimol/L: 14.8144 
 
 Surface and Volume Properties
  Accessible surface: 495.076  Positive charged surface: 284.051  Negative charged surface: 211.025  Volume: 235.125
  Hydrophobic surface: 346.611  Hydrophilic surface: 148.465
 
 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


MMs02261103
NCID-ZINC01610254