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PUBCHEM-ZINC06411534

 MMsINC code: MMs03714738
Type: Ionized
Formula: C19H29N2O2S+
SMILES:   S(CCC([NH3+])C(O)C(O)NC(C)c1c2c(ccc1)cccc2)CC
InChI:   InChI=1/C19H28N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-19,21-23H,3,11-12,20H2,1-2H3/p+1/t13-,17+,18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=55.0368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.519 g/mol  logS: -3.99395  SlogP: 2.0189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798885  Sterimol/B1: 2.49259  Sterimol/B2: 4.56026  Sterimol/B3: 5.12237
  Sterimol/B4: 5.91682  Sterimol/L: 20.295 
 
 Surface and Volume Properties
  Accessible surface: 657.978  Positive charged surface: 437.348  Negative charged surface: 211.346  Volume: 360.875
  Hydrophobic surface: 468.42  Hydrophilic surface: 189.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03714737
PUBCHEM-ZINC06411534