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CHEMSTAR-ZINC01170899

 MMsINC code: MMs01077506
Type: Neutral
Formula: C22H24N2O2S
SMILES:   S(=O)(=O)(NC1c2c3c(cccc3ccc2)C1NC(C)(C)C)c1ccccc1
InChI:   InChI=1/C22H24N2O2S/c1-22(2,3)23-20-17-13-7-9-15-10-8-14-18(19(15)17)21(20)24-27(25,26)16-11-5-4-6-12-16/h4-14,20-21,23-24H,1-3H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -5.73961  SlogP: 4.4932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109198  Sterimol/B1: 2.82826  Sterimol/B2: 2.91361  Sterimol/B3: 4.55623
  Sterimol/B4: 9.13731  Sterimol/L: 14.5014 
 
 Surface and Volume Properties
  Accessible surface: 581.042  Positive charged surface: 317.356  Negative charged surface: 252.646  Volume: 365.125
  Hydrophobic surface: 464.702  Hydrophilic surface: 116.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01077507
CHEMSTAR-ZINC01170899