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PUBCHEM-ZINC06293262

 MMsINC code: MMs03660769
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)=27.4091 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: 0.0836937  Sterimol/B1: 2.40702  Sterimol/B2: 2.70445  Sterimol/B3: 3.75166
  Sterimol/B4: 6.24806  Sterimol/L: 13.4363 
 
 Surface and Volume Properties
  Accessible surface: 423.111  Positive charged surface: 282.967  Negative charged surface: 140.144  Volume: 200
  Hydrophobic surface: 169.287  Hydrophilic surface: 253.824
 
 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


MMs03660770
PUBCHEM-ZINC06293262