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PUBCHEM-ZINC03644739

 MMsINC code: MMs03032508
Type: Neutral
Formula: C20H23ClN2OS
SMILES:   Clc1cc2CC(N3CCN(CC3)CCO)c3c(Sc2cc1)cccc3
InChI:   InChI=1/C20H23ClN2OS/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)25-19)23-9-7-22(8-10-23)11-12-24/h1-6,13,18,24H,7-12,14H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.936 g/mol  logS: -4.86394  SlogP: 3.79377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119721  Sterimol/B1: 2.67776  Sterimol/B2: 2.90665  Sterimol/B3: 5.08723
  Sterimol/B4: 10.265  Sterimol/L: 15.7315 
 
 Surface and Volume Properties
  Accessible surface: 602.547  Positive charged surface: 370.792  Negative charged surface: 231.754  Volume: 349.75
  Hydrophobic surface: 521.917  Hydrophilic surface: 80.63
 
 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


MMs03032509
PUBCHEM-ZINC03644739