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AURORAFEINCHEMIE-ZINC03365032

 MMsINC code: MMs00456120
Type: Neutral
Formula: C19H27N3O6S
SMILES:   S(=O)(=O)(N1CCCC1C(OCC(=O)NC(=O)NC(C)(C)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H27N3O6S/c1-13-7-9-14(10-8-13)29(26,27)22-11-5-6-15(22)17(24)28-12-16(23)20-18(25)21-19(2,3)4/h7-10,15H,5-6,11-12H2,1-4H3,(H2,20,21,23,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=65.2487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.506 g/mol  logS: -4.11564  SlogP: 1.31562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432252  Sterimol/B1: 2.12143  Sterimol/B2: 2.97474  Sterimol/B3: 5.19253
  Sterimol/B4: 8.55441  Sterimol/L: 21.2181 
 
 Surface and Volume Properties
  Accessible surface: 717.756  Positive charged surface: 461.449  Negative charged surface: 256.308  Volume: 386.375
  Hydrophobic surface: 505.234  Hydrophilic surface: 212.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.