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COMGENEX-ZINC04381298

 MMsINC code: MMs01135518
Type: Neutral
Formula: C18H23N2O3S+
SMILES:   S(Cc1cc(ccc1)C(OC)=O)c1[nH+]cc(n1C1CCCC1)CO
InChI:   InChI=1/C18H22N2O3S/c1-23-17(22)14-6-4-5-13(9-14)12-24-18-19-10-16(11-21)20(18)15-7-2-3-8-15/h4-6,9-10,15,21H,2-3,7-8,11-12H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=40.1714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.459 g/mol  logS: -4.51135  SlogP: 3.6168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709789  Sterimol/B1: 2.53572  Sterimol/B2: 3.42164  Sterimol/B3: 4.65128
  Sterimol/B4: 7.15879  Sterimol/L: 17.4464 
 
 Surface and Volume Properties
  Accessible surface: 598.658  Positive charged surface: 443.476  Negative charged surface: 155.182  Volume: 338.25
  Hydrophobic surface: 433.218  Hydrophilic surface: 165.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01135519
COMGENEX-ZINC04381298