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PUBCHEM-ZINC04378494

 MMsINC code: MMs03117723
Type: Neutral
Formula: C21H21N3O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1c2c(ccc1)cccc2)C1CC1)C(OCC)=O
InChI:   InChI=1/C21H21N3O3S/c1-2-27-20(25)18-13-28-19(22-18)12-24(15-10-11-15)21(26)23-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15H,2,10-12H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=96.4117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -5.08367  SlogP: 4.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14007  Sterimol/B1: 2.39026  Sterimol/B2: 3.65626  Sterimol/B3: 4.52696
  Sterimol/B4: 10.3643  Sterimol/L: 15.2998 
 
 Surface and Volume Properties
  Accessible surface: 673.664  Positive charged surface: 396.399  Negative charged surface: 268.129  Volume: 369.5
  Hydrophobic surface: 539.504  Hydrophilic surface: 134.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.