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AURORAFEINCHEMIE-ZINC05427282

 MMsINC code: MMs00475271
Type: Neutral
Formula: C13H24N2O3S
SMILES:   S(CCC(NC(=O)NC1CCCCC1C)C(O)=O)C
InChI:   InChI=1/C13H24N2O3S/c1-9-5-3-4-6-10(9)14-13(18)15-11(12(16)17)7-8-19-2/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.96011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.412 g/mol  logS: -2.46673  SlogP: 2.0706  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0839615  Sterimol/B1: 2.3734  Sterimol/B2: 2.74691  Sterimol/B3: 4.37059
  Sterimol/B4: 8.68642  Sterimol/L: 14.4549 
 
 Surface and Volume Properties
  Accessible surface: 545.488  Positive charged surface: 366.826  Negative charged surface: 178.662  Volume: 280.125
  Hydrophobic surface: 366.068  Hydrophilic surface: 179.42
 
 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


MMs00475272
AURORAFEINCHEMIE-ZINC05427282