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PUBCHEM-ZINC05798175

 MMsINC code: MMs03390517
Type: Neutral
Formula: C9H13N5S2
SMILES:   S=C(Nc1nc(NC(=S)NC)ccc1)NC
InChI:   InChI=1/C9H13N5S2/c1-10-8(15)13-6-4-3-5-7(12-6)14-9(16)11-2/h3-5H,1-2H3,(H4,10,11,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.37 g/mol  logS: -3.26916  SlogP: 0.914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212454  Sterimol/B1: 2.03422  Sterimol/B2: 2.76456  Sterimol/B3: 3.04989
  Sterimol/B4: 7.42977  Sterimol/L: 14.5661 
 
 Surface and Volume Properties
  Accessible surface: 462.152  Positive charged surface: 326.873  Negative charged surface: 135.279  Volume: 227.625
  Hydrophobic surface: 254.519  Hydrophilic surface: 207.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules: no related molecules available.