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COMGENEX-ZINC04156523

 MMsINC code: MMs01129561
Type: Neutral
Formula: C21H23N2O3S+
SMILES:   S(Cc1cc(ccc1)C(OC)=O)c1[nH+]cc(n1CCc1ccccc1)CO
InChI:   InChI=1/C21H22N2O3S/c1-26-20(25)18-9-5-8-17(12-18)15-27-21-22-13-19(14-24)23(21)11-10-16-6-3-2-4-7-16/h2-9,12-13,24H,10-11,14-15H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=53.9364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -5.3848  SlogP: 3.91527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407383  Sterimol/B1: 2.61395  Sterimol/B2: 4.11166  Sterimol/B3: 6.56133
  Sterimol/B4: 6.99909  Sterimol/L: 17.8032 
 
 Surface and Volume Properties
  Accessible surface: 681.96  Positive charged surface: 464.47  Negative charged surface: 217.49  Volume: 375.125
  Hydrophobic surface: 499.341  Hydrophilic surface: 182.619
 
 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


MMs01129562
COMGENEX-ZINC04156523