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COMGENEX-ZINC04720572

 MMsINC code: MMs01155657
Type: Neutral
Formula: C23H27N2O3S+
SMILES:   S(C(C(OC)=O)C)c1[nH+]cc(n1CCC(c1ccccc1)c1ccccc1)CO
InChI:   InChI=1/C23H26N2O3S/c1-17(22(27)28-2)29-23-24-15-20(16-26)25(23)14-13-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15,17,21,26H,13-14,16H2,1-2H3/p+1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=51.8511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.546 g/mol  logS: -5.81478  SlogP: 4.2031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171447  Sterimol/B1: 3.7027  Sterimol/B2: 6.03095  Sterimol/B3: 6.06836
  Sterimol/B4: 7.78129  Sterimol/L: 17.3377 
 
 Surface and Volume Properties
  Accessible surface: 689.036  Positive charged surface: 482.209  Negative charged surface: 206.827  Volume: 411
  Hydrophobic surface: 514.594  Hydrophilic surface: 174.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01155658
COMGENEX-ZINC04720572