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PUBCHEM-ZINC02522504

 MMsINC code: MMs02893321
Type: Neutral
Formula: C10H18N2O3S
SMILES:   S(CCC(N)C(=O)N1CCCC1C(O)=O)C
InChI:   InChI=1/C10H18N2O3S/c1-16-6-4-7(11)9(13)12-5-2-3-8(12)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15)/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.331 g/mol  logS: -1.09035  SlogP: 0.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577159  Sterimol/B1: 3.09576  Sterimol/B2: 3.3545  Sterimol/B3: 3.63146
  Sterimol/B4: 5.36879  Sterimol/L: 14.703 
 
 Surface and Volume Properties
  Accessible surface: 467.926  Positive charged surface: 305.611  Negative charged surface: 162.315  Volume: 231.75
  Hydrophobic surface: 270.809  Hydrophilic surface: 197.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.