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KEYORGANICS-ZINC01382853

 MMsINC code: MMs02094297
Type: Neutral
Formula: C8H10N2S2
SMILES:   S(C)c1ccc(NC(=S)N)cc1
InChI:   InChI=1/C8H10N2S2/c1-12-7-4-2-6(3-5-7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.314 g/mol  logS: -3.59065  SlogP: 2.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277173  Sterimol/B1: 2.65848  Sterimol/B2: 3.36655  Sterimol/B3: 3.46065
  Sterimol/B4: 4.41498  Sterimol/L: 13.3705 
 
 Surface and Volume Properties
  Accessible surface: 389.544  Positive charged surface: 200.511  Negative charged surface: 189.032  Volume: 180.875
  Hydrophobic surface: 197.259  Hydrophilic surface: 192.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.