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AURORAFEINCHEMIE-ZINC02328977

 MMsINC code: MMs00452589
Type: Neutral
Formula: C9H18N2O3S
SMILES:   S(CCC(NC(=O)NCCC)C(O)=O)C
InChI:   InChI=1/C9H18N2O3S/c1-3-5-10-9(14)11-7(8(12)13)4-6-15-2/h7H,3-6H2,1-2H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.43686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.32 g/mol  logS: -1.3228  SlogP: 0.9019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503885  Sterimol/B1: 2.85394  Sterimol/B2: 3.16429  Sterimol/B3: 4.07002
  Sterimol/B4: 6.89471  Sterimol/L: 14.5806 
 
 Surface and Volume Properties
  Accessible surface: 491.02  Positive charged surface: 326.433  Negative charged surface: 164.587  Volume: 224.625
  Hydrophobic surface: 284.848  Hydrophilic surface: 206.172
 
 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


MMs00452590
AURORAFEINCHEMIE-ZINC02328977