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CHEMDIV-ZINC02908096

 MMsINC code: MMs00888932
Type: Neutral
Formula: C18H16Cl2N4OS
SMILES:   Clc1cc(NC(=O)N2CCN(CC2)c2sc3c(n2)cccc3)ccc1Cl
InChI:   InChI=1/C18H16Cl2N4OS/c19-13-6-5-12(11-14(13)20)21-17(25)23-7-9-24(10-8-23)18-22-15-3-1-2-4-16(15)26-18/h1-6,11H,7-10H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.325 g/mol  logS: -5.94822  SlogP: 4.9572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058921  Sterimol/B1: 2.95594  Sterimol/B2: 3.08968  Sterimol/B3: 5.29018
  Sterimol/B4: 5.68916  Sterimol/L: 20.2252 
 
 Surface and Volume Properties
  Accessible surface: 630.608  Positive charged surface: 328.461  Negative charged surface: 302.147  Volume: 347.625
  Hydrophobic surface: 557.936  Hydrophilic surface: 72.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.