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PUBCHEM-ZINC03724574

 MMsINC code: MMs03057506
Type: Neutral
Formula: C17H21ClN2OS
SMILES:   Clc1cc(C(N2CCNCC2)c2sccc2)c(OCC)cc1
InChI:   InChI=1/C17H21ClN2OS/c1-2-21-15-6-5-13(18)12-14(15)17(16-4-3-11-22-16)20-9-7-19-8-10-20/h3-6,11-12,17,19H,2,7-10H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.887 g/mol  logS: -3.85856  SlogP: 3.8903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231493  Sterimol/B1: 2.43122  Sterimol/B2: 5.13273  Sterimol/B3: 6.54617
  Sterimol/B4: 6.74399  Sterimol/L: 13.5552 
 
 Surface and Volume Properties
  Accessible surface: 562.244  Positive charged surface: 352.336  Negative charged surface: 209.908  Volume: 318.5
  Hydrophobic surface: 508.067  Hydrophilic surface: 54.177
 
 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


MMs03057507
PUBCHEM-ZINC03724574