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AURORAFEINCHEMIE-ZINC04090568

 MMsINC code: MMs00468576
Type: Neutral
Formula: C10H14N2O3S
SMILES:   S1CC=2NC(=O)NC=2C1CCCCC(O)=O
InChI:   InChI=1/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h7H,1-5H2,(H,13,14)(H2,11,12,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=30.3135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -2.01388  SlogP: 1.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627781  Sterimol/B1: 2.20522  Sterimol/B2: 3.1348  Sterimol/B3: 3.65941
  Sterimol/B4: 5.94529  Sterimol/L: 15.1326 
 
 Surface and Volume Properties
  Accessible surface: 451.559  Positive charged surface: 291.633  Negative charged surface: 159.926  Volume: 214.5
  Hydrophobic surface: 184.323  Hydrophilic surface: 267.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00468577
AURORAFEINCHEMIE-ZINC04090568