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AURORAFEINCHEMIE-ZINC06653303

 MMsINC code: MMs00477218
Type: Neutral
Formula: C20H23N3O2S
SMILES:   S(CCC(NC(=O)c1ccc(OCC)cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C20H23N3O2S/c1-3-25-15-10-8-14(9-11-15)20(24)23-18(12-13-26-2)19-21-16-6-4-5-7-17(16)22-19/h4-11,18H,3,12-13H2,1-2H3,(H,21,22)(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -5.12167  SlogP: 4.2813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413549  Sterimol/B1: 3.06372  Sterimol/B2: 3.93003  Sterimol/B3: 4.05935
  Sterimol/B4: 10.6562  Sterimol/L: 18.2935 
 
 Surface and Volume Properties
  Accessible surface: 672.044  Positive charged surface: 405.575  Negative charged surface: 266.469  Volume: 358
  Hydrophobic surface: 546.758  Hydrophilic surface: 125.286
 
 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.