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CHEMDIV-ZINC00199155

 MMsINC code: MMs00838194
Type: Neutral
Formula: C10H14N2O3S
SMILES:   s1ccnc1NC(=O)CCC(CC)C(O)=O
InChI:   InChI=1/C10H14N2O3S/c1-2-7(9(14)15)3-4-8(13)12-10-11-5-6-16-10/h5-7H,2-4H2,1H3,(H,14,15)(H,11,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=22.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -1.73678  SlogP: 1.9726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422924  Sterimol/B1: 2.15602  Sterimol/B2: 2.5631  Sterimol/B3: 3.34558
  Sterimol/B4: 6.49303  Sterimol/L: 14.4261 
 
 Surface and Volume Properties
  Accessible surface: 459.254  Positive charged surface: 296.524  Negative charged surface: 162.731  Volume: 216.625
  Hydrophobic surface: 280.552  Hydrophilic surface: 178.702
 
 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


MMs00838195
CHEMDIV-ZINC00199155