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PUBCHEM-ZINC06036727

 MMsINC code: MMs03506617
Type: Neutral
Formula: C10H17NO3S
SMILES:   S(CC(C(=O)N1CCCC1C(O)=O)C)C
InChI:   InChI=1/C10H17NO3S/c1-7(6-15-2)9(12)11-5-3-4-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.316 g/mol  logS: -1.28091  SlogP: 1.0611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911828  Sterimol/B1: 2.1482  Sterimol/B2: 2.98667  Sterimol/B3: 4.4425
  Sterimol/B4: 5.65742  Sterimol/L: 13.6534 
 
 Surface and Volume Properties
  Accessible surface: 438.714  Positive charged surface: 289.831  Negative charged surface: 148.883  Volume: 217.25
  Hydrophobic surface: 286.244  Hydrophilic surface: 152.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03506618
PUBCHEM-ZINC06036727