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PUBCHEM-ZINC05245494

 MMsINC code: MMs03227370
Type: Neutral
Formula: C17H21Cl2N5OS
SMILES:   Clc1ccc(Cl)cc1-c1nnc(SCC(=O)N2CC(CC(C2)C)C)n1N
InChI:   InChI=1/C17H21Cl2N5OS/c1-10-5-11(2)8-23(7-10)15(25)9-26-17-22-21-16(24(17)20)13-6-12(18)3-4-14(13)19/h3-4,6,10-11H,5,7-9,20H2,1-2H3/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.361 g/mol  logS: -6.96496  SlogP: 3.5623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302526  Sterimol/B1: 1.969  Sterimol/B2: 3.53522  Sterimol/B3: 4.52748
  Sterimol/B4: 7.13822  Sterimol/L: 19.7278 
 
 Surface and Volume Properties
  Accessible surface: 664.053  Positive charged surface: 355.917  Negative charged surface: 308.136  Volume: 365
  Hydrophobic surface: 470.496  Hydrophilic surface: 193.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.