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PUBCHEM-ZINC00717617

 MMsINC code: MMs02732775
Type: Neutral
Formula: C20H22Cl2N2OS
SMILES:   Clc1c2Sc3c(CC(N4CCN(CC4)CCO)c2ccc1)cc(Cl)cc3
InChI:   InChI=1/C20H22Cl2N2OS/c21-15-4-5-19-14(12-15)13-18(16-2-1-3-17(22)20(16)26-19)24-8-6-23(7-9-24)10-11-25/h1-5,12,18,25H,6-11,13H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.978 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: 0.0885267  Sterimol/B1: 2.29613  Sterimol/B2: 2.7377  Sterimol/B3: 5.0166
  Sterimol/B4: 10.6121  Sterimol/L: 15.4842 
 
 Surface and Volume Properties
  Accessible surface: 619.211  Positive charged surface: 352.296  Negative charged surface: 266.915  Volume: 366.25
  Hydrophobic surface: 544.418  Hydrophilic surface: 74.793
 
 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


MMs02732776
PUBCHEM-ZINC00717617