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ASINEX-ZINC02289579

 MMsINC code: MMs00267737
Type: Neutral
Formula: C11H16N2O3S
SMILES:   s1ccnc1NC(=O)CCC(CCC)C(O)=O
InChI:   InChI=1/C11H16N2O3S/c1-2-3-8(10(15)16)4-5-9(14)13-11-12-6-7-17-11/h6-8H,2-5H2,1H3,(H,15,16)(H,12,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=26.7218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.326 g/mol  logS: -2.252  SlogP: 2.3627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323423  Sterimol/B1: 2.56223  Sterimol/B2: 2.96475  Sterimol/B3: 3.11261
  Sterimol/B4: 5.73983  Sterimol/L: 16.9187 
 
 Surface and Volume Properties
  Accessible surface: 487.069  Positive charged surface: 327.908  Negative charged surface: 159.161  Volume: 234.5
  Hydrophobic surface: 315.024  Hydrophilic surface: 172.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00267738
ASINEX-ZINC02289579