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NANOSIN-ZINC02027178

 MMsINC code: MMs02201765
Type: Neutral
Formula: C7H4Cl2N4S
SMILES:   Clc1nc(Cl)nc2nc3SCCn3c12
InChI:   InChI=1/C7H4Cl2N4S/c8-4-3-5(11-6(9)10-4)12-7-13(3)1-2-14-7/h1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.60279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.109 g/mol  logS: -5.51951  SlogP: 2.5052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0278303  Sterimol/B1: 2.38034  Sterimol/B2: 2.38078  Sterimol/B3: 4.16788
  Sterimol/B4: 4.7442  Sterimol/L: 12.3818 
 
 Surface and Volume Properties
  Accessible surface: 381.334  Positive charged surface: 140.505  Negative charged surface: 240.83  Volume: 185.25
  Hydrophobic surface: 231.7  Hydrophilic surface: 149.634
 
 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.