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PUBCHEM-ZINC00702186

 MMsINC code: MMs02731160
Type: Neutral
Formula: C20H22Cl2N2OS
SMILES:   Clc1cc2CC(N3CCN(CC3)CCO)c3c(Sc2cc1)cc(Cl)cc3
InChI:   InChI=1/C20H22Cl2N2OS/c21-15-2-4-19-14(11-15)12-18(17-3-1-16(22)13-20(17)26-19)24-7-5-23(6-8-24)9-10-25/h1-4,11,13,18,25H,5-10,12H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.381 g/mol  logS: -5.59823  SlogP: 4.44717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870752  Sterimol/B1: 2.35172  Sterimol/B2: 3.87535  Sterimol/B3: 4.99668
  Sterimol/B4: 10.6197  Sterimol/L: 15.4757 
 
 Surface and Volume Properties
  Accessible surface: 628.51  Positive charged surface: 349.526  Negative charged surface: 278.984  Volume: 364
  Hydrophobic surface: 547.326  Hydrophilic surface: 81.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02731161
PUBCHEM-ZINC00702186