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FDA-ZINC00002264

 MMsINC code: MMs01724947
Type: Neutral
Formula: C18H18ClNOS
SMILES:   Clc1cc2c(Sc3c(C=C2OCCN(C)C)cccc3)cc1
InChI:   InChI=1/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.867 g/mol  logS: -5.55051  SlogP: 4.8809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910224  Sterimol/B1: 2.70636  Sterimol/B2: 4.265  Sterimol/B3: 5.21921
  Sterimol/B4: 7.9122  Sterimol/L: 14.5656 
 
 Surface and Volume Properties
  Accessible surface: 576.794  Positive charged surface: 349.994  Negative charged surface: 226.8  Volume: 312
  Hydrophobic surface: 541.816  Hydrophilic surface: 34.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01724948
FDA-ZINC00002264