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PUBCHEM-ZINC06293265

 MMsINC code: MMs03660774
Type: Neutral
Formula: C9H14N2O3S
SMILES:   S1CC2NC(=O)NC2C1CCCC(O)=O
InChI:   InChI=1/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6+,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.288 g/mol  logS: -1.17519  SlogP: 0.4067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713411  Sterimol/B1: 2.34244  Sterimol/B2: 2.9539  Sterimol/B3: 3.26107
  Sterimol/B4: 5.7703  Sterimol/L: 13.9281 
 
 Surface and Volume Properties
  Accessible surface: 422.708  Positive charged surface: 286.462  Negative charged surface: 136.246  Volume: 203.5
  Hydrophobic surface: 179.101  Hydrophilic surface: 243.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03660775
PUBCHEM-ZINC06293265