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ASINEX-ZINC02013248

 MMsINC code: MMs00260508
Type: Ionized
Formula: C11H19N2O2S-
SMILES:   S=C(NC1CCCCC1)NCCCC(=O)[O-]
InChI:   InChI=1/C11H20N2O2S/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)/p-1

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Potential Energy
Epot(MMFF94)=-7.11873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.351 g/mol  logS: -2.63209  SlogP: 0.3133  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0476157  Sterimol/B1: 2.69878  Sterimol/B2: 3.39247  Sterimol/B3: 4.3852
  Sterimol/B4: 4.44287  Sterimol/L: 16.9942 
 
 Surface and Volume Properties
  Accessible surface: 494.699  Positive charged surface: 329.749  Negative charged surface: 164.95  Volume: 241.125
  Hydrophobic surface: 309.645  Hydrophilic surface: 185.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs00260507
ASINEX-ZINC02013248