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PUBCHEM-ZINC02016610

 MMsINC code: MMs02852597
Type: Neutral
Formula: C18H20ClNOS
SMILES:   Clc1cc2Sc3c(cccc3)C(OCCN(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/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.883 g/mol  logS: -5.16239  SlogP: 4.76207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806955  Sterimol/B1: 1.9966  Sterimol/B2: 4.64744  Sterimol/B3: 5.01998
  Sterimol/B4: 6.91015  Sterimol/L: 15.9746 
 
 Surface and Volume Properties
  Accessible surface: 568.753  Positive charged surface: 344.957  Negative charged surface: 223.797  Volume: 318
  Hydrophobic surface: 536.39  Hydrophilic surface: 32.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02852598
PUBCHEM-ZINC02016610