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NCID-ZINC01762805

 MMsINC code: MMs02368190
Type: Neutral
Formula: C7H11N3S2
SMILES:   s1cc(nc1N(C(=S)NC)C)C
InChI:   InChI=1/C7H11N3S2/c1-5-4-12-7(9-5)10(3)6(11)8-2/h4H,1-3H3,(H,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.318 g/mol  logS: -2.56054  SlogP: 1.39202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262804  Sterimol/B1: 2.46082  Sterimol/B2: 2.52141  Sterimol/B3: 2.79388
  Sterimol/B4: 5.69893  Sterimol/L: 12.1256 
 
 Surface and Volume Properties
  Accessible surface: 388.68  Positive charged surface: 259.001  Negative charged surface: 129.679  Volume: 183.5
  Hydrophobic surface: 313.359  Hydrophilic surface: 75.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.