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OTAVA-ZINC05555186

 MMsINC code: MMs02601956
Type: Neutral
Formula: C13H15Cl2N5OS
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2N)CCC)cc(Cl)c1
InChI:   InChI=1/C13H15Cl2N5OS/c1-2-3-11-18-19-13(20(11)16)22-7-12(21)17-10-5-8(14)4-9(15)6-10/h4-6H,2-3,7,16H2,1H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.269 g/mol  logS: -5.76074  SlogP: 2.98197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191006  Sterimol/B1: 2.42738  Sterimol/B2: 3.6334  Sterimol/B3: 3.95252
  Sterimol/B4: 5.09776  Sterimol/L: 19.7769 
 
 Surface and Volume Properties
  Accessible surface: 602.802  Positive charged surface: 300.705  Negative charged surface: 302.098  Volume: 303
  Hydrophobic surface: 408.455  Hydrophilic surface: 194.347
 
 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.