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CHEMSTAR-ZINC01243854

 MMsINC code: MMs01078048
Type: Neutral
Formula: C20H20N2O2S
SMILES:   S(=O)(=O)(NC1c2c3c(cccc3ccc2)C1N(C)C)c1ccccc1
InChI:   InChI=1/C20H20N2O2S/c1-22(2)20-17-13-7-9-14-8-6-12-16(18(14)17)19(20)21-25(23,24)15-10-4-3-5-11-15/h3-13,19-21H,1-2H3/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=108.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -4.88893  SlogP: 3.6667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129125  Sterimol/B1: 2.19005  Sterimol/B2: 3.85351  Sterimol/B3: 5.10083
  Sterimol/B4: 7.13197  Sterimol/L: 13.2588 
 
 Surface and Volume Properties
  Accessible surface: 540.74  Positive charged surface: 324.108  Negative charged surface: 209.052  Volume: 328.5
  Hydrophobic surface: 469.715  Hydrophilic surface: 71.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01078049
CHEMSTAR-ZINC01243854