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PUBCHEM-ZINC02777426

 MMsINC code: MMs02922801
Type: Neutral
Formula: C13H14Cl2N4S
SMILES:   Clc1cc(Cl)ccc1NC(=S)NCCCn1ccnc1
InChI:   InChI=1/C13H14Cl2N4S/c14-10-2-3-12(11(15)8-10)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.255 g/mol  logS: -4.60775  SlogP: 3.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328571  Sterimol/B1: 2.52887  Sterimol/B2: 2.92205  Sterimol/B3: 3.73587
  Sterimol/B4: 6.40226  Sterimol/L: 18.9117 
 
 Surface and Volume Properties
  Accessible surface: 563.537  Positive charged surface: 304.051  Negative charged surface: 259.486  Volume: 287.75
  Hydrophobic surface: 444.672  Hydrophilic surface: 118.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.