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AURORAFEINCHEMIE-ZINC04081620

 MMsINC code: MMs00466998
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C21H26N2O4S/c1-26-16-9-8-14-17(18(16)27-2)20(25)23-15(12-28-21(14)23)19(24)22-11-10-13-6-4-3-5-7-13/h6,8-9,15,21H,3-5,7,10-12H2,1-2H3,(H,22,24)/t15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.80955  SlogP: 3.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055081  Sterimol/B1: 2.73743  Sterimol/B2: 3.00786  Sterimol/B3: 6.18767
  Sterimol/B4: 6.45284  Sterimol/L: 20.9545 
 
 Surface and Volume Properties
  Accessible surface: 687.909  Positive charged surface: 505.416  Negative charged surface: 182.494  Volume: 380
  Hydrophobic surface: 552.768  Hydrophilic surface: 135.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.