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FDA-ZINC06165906

 MMsINC code: MMs01727531
Type: Neutral
Formula: C23H29N3O2S2
SMILES:   S1c2c(cc(S(=O)(=O)N(C)C)cc2)\C(\c2c1cccc2)=C\CCN1CCN(CC1)C
InChI:   InChI=1/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8+

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Potential Energy
Epot(MMFF94)=138.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.636 g/mol  logS: -3.9859  SlogP: 3.28799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563029  Sterimol/B1: 2.99221  Sterimol/B2: 4.03847  Sterimol/B3: 4.85252
  Sterimol/B4: 9.03858  Sterimol/L: 17.8541 
 
 Surface and Volume Properties
  Accessible surface: 717.631  Positive charged surface: 517.996  Negative charged surface: 199.634  Volume: 421.25
  Hydrophobic surface: 612.274  Hydrophilic surface: 105.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01727532
FDA-ZINC06165906