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PUBCHEM-ZINC02016610

 MMsINC code: MMs02852598
Type: Ionized
Formula: C18H21ClNOS+
SMILES:   Clc1cc2Sc3c(cccc3)C(OCC[NH+](C)C)Cc2cc1
InChI:   InChI=1/C18H20ClNOS/c1-20(2)9-10-21-16-11-13-7-8-14(19)12-18(13)22-17-6-4-3-5-15(16)17/h3-8,12,16H,9-11H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.891 g/mol  logS: -5.138  SlogP: 3.34497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11118  Sterimol/B1: 2.64249  Sterimol/B2: 4.78456  Sterimol/B3: 4.91913
  Sterimol/B4: 6.02778  Sterimol/L: 16.0451 
 
 Surface and Volume Properties
  Accessible surface: 570.573  Positive charged surface: 360.086  Negative charged surface: 210.487  Volume: 325.625
  Hydrophobic surface: 491.115  Hydrophilic surface: 79.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02852597
PUBCHEM-ZINC02016610