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AURORAFEINCHEMIE-ZINC02651528

 MMsINC code: MMs00455349
Type: Neutral
Formula: C20H23N3O2S
SMILES:   S(CCC(NC(=O)Cc1ccc(OC)cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C20H23N3O2S/c1-25-15-9-7-14(8-10-15)13-19(24)21-18(11-12-26-2)20-22-16-5-3-4-6-17(16)23-20/h3-10,18H,11-13H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -4.85593  SlogP: 3.82007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363423  Sterimol/B1: 2.81972  Sterimol/B2: 3.91842  Sterimol/B3: 4.02914
  Sterimol/B4: 7.58669  Sterimol/L: 20.0364 
 
 Surface and Volume Properties
  Accessible surface: 662.909  Positive charged surface: 424.381  Negative charged surface: 238.529  Volume: 359.625
  Hydrophobic surface: 554.785  Hydrophilic surface: 108.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.