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CHEMBRIDGE-ZINC02745614

 MMsINC code: MMs00714836
Type: Neutral
Formula: C18H25NO4S
SMILES:   s1c2CC(CCc2c(C(OCCC)=O)c1NC(=O)C1OCCC1)C
InChI:   InChI=1/C18H25NO4S/c1-3-8-23-18(21)15-12-7-6-11(2)10-14(12)24-17(15)19-16(20)13-5-4-9-22-13/h11,13H,3-10H2,1-2H3,(H,19,20)/t11-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.467 g/mol  logS: -4.76174  SlogP: 3.55714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560629  Sterimol/B1: 2.21207  Sterimol/B2: 2.78574  Sterimol/B3: 3.85948
  Sterimol/B4: 11.3217  Sterimol/L: 16.1977 
 
 Surface and Volume Properties
  Accessible surface: 636.012  Positive charged surface: 458.412  Negative charged surface: 177.6  Volume: 333.5
  Hydrophobic surface: 516.771  Hydrophilic surface: 119.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.