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ENAMINE-ZINC04485566

 MMsINC code: MMs01541884
Type: Neutral
Formula: C17H22N3O3S2+
SMILES:   S(CC(=O)NC1CCS(=O)(=O)C1)c1[nH+]c(Cc2ccccc2)c([nH]1)C
InChI:   InChI=1/C17H21N3O3S2/c1-12-15(9-13-5-3-2-4-6-13)20-17(18-12)24-10-16(21)19-14-7-8-25(22,23)11-14/h2-6,14H,7-11H2,1H3,(H,18,20)(H,19,21)/p+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=25.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.513 g/mol  logS: -4.49144  SlogP: 1.12339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574805  Sterimol/B1: 2.50827  Sterimol/B2: 3.83994  Sterimol/B3: 4.21608
  Sterimol/B4: 7.77992  Sterimol/L: 18.3128 
 
 Surface and Volume Properties
  Accessible surface: 638.358  Positive charged surface: 384.452  Negative charged surface: 253.906  Volume: 345.25
  Hydrophobic surface: 443.256  Hydrophilic surface: 195.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01541885
ENAMINE-ZINC04485566