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ASINEX-ZINC02013248

 MMsINC code: MMs00260507
Type: Neutral
Formula: C11H20N2O2S
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)

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Potential Energy
Epot(MMFF94)=3.70063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.359 g/mol  logS: -2.37164  SlogP: 1.648  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0379686  Sterimol/B1: 2.86614  Sterimol/B2: 3.5425  Sterimol/B3: 3.831
  Sterimol/B4: 3.96009  Sterimol/L: 17.1844 
 
 Surface and Volume Properties
  Accessible surface: 491.911  Positive charged surface: 347.509  Negative charged surface: 144.401  Volume: 240.5
  Hydrophobic surface: 302.746  Hydrophilic surface: 189.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00260508
ASINEX-ZINC02013248