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AURORAFEINCHEMIE-ZINC02642429

 MMsINC code: MMs00455300
Type: Neutral
Formula: C20H21N3O3S
SMILES:   S(CCC(NC(=O)c1cc2OCCOc2cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C20H21N3O3S/c1-27-11-8-16(19-21-14-4-2-3-5-15(14)22-19)23-20(24)13-6-7-17-18(12-13)26-10-9-25-17/h2-7,12,16H,8-11H2,1H3,(H,21,22)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.99368  SlogP: 3.6538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371644  Sterimol/B1: 2.40233  Sterimol/B2: 2.62382  Sterimol/B3: 3.90702
  Sterimol/B4: 10.7799  Sterimol/L: 18.5323 
 
 Surface and Volume Properties
  Accessible surface: 657.737  Positive charged surface: 411.61  Negative charged surface: 246.128  Volume: 356.5
  Hydrophobic surface: 542.954  Hydrophilic surface: 114.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.