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ENAMINE-ZINC03259580

 MMsINC code: MMs01335887
Type: Neutral
Formula: C18H25NO4S
SMILES:   S(CC(OC1CC(CCC1C(C)C)C)=O)c1ncccc1C(O)=O
InChI:   InChI=1/C18H25NO4S/c1-11(2)13-7-6-12(3)9-15(13)23-16(20)10-24-17-14(18(21)22)5-4-8-19-17/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3,(H,21,22)/t12-,13+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.467 g/mol  logS: -5.05554  SlogP: 3.8759  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126507  Sterimol/B1: 2.00061  Sterimol/B2: 4.24041  Sterimol/B3: 5.0631
  Sterimol/B4: 9.01164  Sterimol/L: 15.5206 
 
 Surface and Volume Properties
  Accessible surface: 609.083  Positive charged surface: 421.422  Negative charged surface: 187.661  Volume: 337.25
  Hydrophobic surface: 411.184  Hydrophilic surface: 197.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01335888
ENAMINE-ZINC03259580