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PUBCHEM-ZINC04480508

 MMsINC code: MMs03125233
Type: Ionized
Formula: C18H22ClN2OS2+
SMILES:   Clc1cc2CC([NH+]3CCN(CC3)CCO)c3ccsc3Sc2cc1
InChI:   InChI=1/C18H21ClN2OS2/c19-14-1-2-17-13(11-14)12-16(15-3-10-23-18(15)24-17)21-6-4-20(5-7-21)8-9-22/h1-3,10-11,16,22H,4-9,12H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.972 g/mol  logS: -4.80456  SlogP: 2.43817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921064  Sterimol/B1: 3.84064  Sterimol/B2: 3.97749  Sterimol/B3: 4.19157
  Sterimol/B4: 7.65561  Sterimol/L: 16.5905 
 
 Surface and Volume Properties
  Accessible surface: 604.779  Positive charged surface: 343.081  Negative charged surface: 261.698  Volume: 349.75
  Hydrophobic surface: 552.664  Hydrophilic surface: 52.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03125232
PUBCHEM-ZINC04480508