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NCID-ZINC01603590

 MMsINC code: MMs02256242
Type: Neutral
Formula: C4H4N2S3
SMILES:   s1ccnc1NC(S)=S
InChI:   InChI=1/C4H4N2S3/c7-4(8)6-3-5-1-2-9-3/h1-2H,(H2,5,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.288 g/mol  logS: -3.33772  SlogP: 1.7697  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.25996e-07  Sterimol/B1: 2.33275  Sterimol/B2: 2.33325  Sterimol/B3: 3.20089
  Sterimol/B4: 4.66411  Sterimol/L: 11.194 
 
 Surface and Volume Properties
  Accessible surface: 327.188  Positive charged surface: 133.812  Negative charged surface: 193.376  Volume: 137.125
  Hydrophobic surface: 167.983  Hydrophilic surface: 159.205
 
 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.