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NCID-ZINC01595620

 MMsINC code: MMs02249891
Type: Neutral
Formula: C8H10ClN4S+
SMILES:   Clc1ccc(NC(=S)NC(=[NH2+])N)cc1
InChI:   InChI=1/C8H9ClN4S/c9-5-1-3-6(4-2-5)12-8(14)13-7(10)11/h1-4H,(H5,10,11,12,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-55.5652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.715 g/mol  logS: -3.90833  SlogP: -0.2998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142564  Sterimol/B1: 2.41249  Sterimol/B2: 3.06979  Sterimol/B3: 3.68292
  Sterimol/B4: 4.35422  Sterimol/L: 14.733 
 
 Surface and Volume Properties
  Accessible surface: 425.223  Positive charged surface: 219.499  Negative charged surface: 205.724  Volume: 200
  Hydrophobic surface: 211.436  Hydrophilic surface: 213.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs02249892
NCID-ZINC01595620