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ENAMINE-ZINC01737031

 MMsINC code: MMs01243737
Type: Neutral
Formula: C6H4N2S
SMILES:   S=C=Nc1ncccc1
InChI:   InChI=1/C6H4N2S/c9-5-8-6-3-1-2-4-7-6/h1-4H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.178 g/mol  logS: -1.62159  SlogP: 1.8159  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.88638e-07  Sterimol/B1: 2.331  Sterimol/B2: 2.335  Sterimol/B3: 3.10001
  Sterimol/B4: 4.74603  Sterimol/L: 10.7574 
 
 Surface and Volume Properties
  Accessible surface: 308.404  Positive charged surface: 152.265  Negative charged surface: 156.139  Volume: 125.625
  Hydrophobic surface: 171.477  Hydrophilic surface: 136.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.