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NCID-ZINC04429572

 MMsINC code: MMs02387561
Type: Neutral
Formula: C6H5ClN4OS
SMILES:   Clc1[nH]c2N=C(SC)NC(=O)c2n1
InChI:   InChI=1/C6H5ClN4OS/c1-13-6-10-3-2(4(12)11-6)8-5(7)9-3/h1H3,(H2,8,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.652 g/mol  logS: -3.64372  SlogP: 1.157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151684  Sterimol/B1: 2.37449  Sterimol/B2: 2.37544  Sterimol/B3: 2.96991
  Sterimol/B4: 5.69404  Sterimol/L: 12.2991 
 
 Surface and Volume Properties
  Accessible surface: 377.655  Positive charged surface: 159.353  Negative charged surface: 218.302  Volume: 165.875
  Hydrophobic surface: 185.438  Hydrophilic surface: 192.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.