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NCID-ZINC01652222

 MMsINC code: MMs02291501
Type: Neutral
Formula: C11H8ClN5S
SMILES:   Clc1ccc(-n2c3N=C(NC(=S)c3nc2)N)cc1
InChI:   InChI=1/C11H8ClN5S/c12-6-1-3-7(4-2-6)17-5-14-8-9(17)15-11(13)16-10(8)18/h1-5H,(H3,13,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.739 g/mol  logS: -4.9125  SlogP: 1.7506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529264  Sterimol/B1: 2.19577  Sterimol/B2: 3.67519  Sterimol/B3: 3.69397
  Sterimol/B4: 5.35339  Sterimol/L: 14.4069 
 
 Surface and Volume Properties
  Accessible surface: 467.504  Positive charged surface: 222.325  Negative charged surface: 245.179  Volume: 231
  Hydrophobic surface: 265.176  Hydrophilic surface: 202.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.