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PUBCHEM-ZINC05835198

 MMsINC code: MMs03407657
Type: Neutral
Formula: C9H16N2O4S
SMILES:   S(O)(=O)(=O)CCCN1C=CN(C=C1)CCO
InChI:   InChI=1/C9H16N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h3-6,12H,1-2,7-9H2,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=43.8266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.303 g/mol  logS: 0.36642  SlogP: -0.7491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845251  Sterimol/B1: 2.29112  Sterimol/B2: 3.12013  Sterimol/B3: 4.47848
  Sterimol/B4: 5.32719  Sterimol/L: 15.3587 
 
 Surface and Volume Properties
  Accessible surface: 467.405  Positive charged surface: 307.224  Negative charged surface: 160.181  Volume: 221.75
  Hydrophobic surface: 283.532  Hydrophilic surface: 183.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03407658
PUBCHEM-ZINC05835198