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IFLAB-ZINC02458702

 MMsINC code: MMs01991484
Type: Neutral
Formula: C9H12N2O4S
SMILES:   S(=O)(=O)(Nc1cc(ncc1)C(O)=O)CCC
InChI:   InChI=1/C9H12N2O4S/c1-2-5-16(14,15)11-7-3-4-10-8(6-7)9(12)13/h3-4,6H,2,5H2,1H3,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=27.6635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -0.61602  SlogP: 0.9315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152667  Sterimol/B1: 2.09101  Sterimol/B2: 3.64627  Sterimol/B3: 4.17531
  Sterimol/B4: 5.82578  Sterimol/L: 13.2486 
 
 Surface and Volume Properties
  Accessible surface: 437.083  Positive charged surface: 267.859  Negative charged surface: 169.224  Volume: 206.25
  Hydrophobic surface: 211.453  Hydrophilic surface: 225.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01991485
IFLAB-ZINC02458702