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CHEMBRIDGE-ZINC02844499

 MMsINC code: MMs00725260
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c(nnc1NC(=O)Cc1ccccc1)-c1cc(OCCCC)ccc1
InChI:   InChI=1/C20H21N3O2S/c1-2-3-12-25-17-11-7-10-16(14-17)19-22-23-20(26-19)21-18(24)13-15-8-5-4-6-9-15/h4-11,14H,2-3,12-13H2,1H3,(H,21,23,24)

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Potential Energy
Epot(MMFF94)=78.3913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -7.13479  SlogP: 4.56517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180307  Sterimol/B1: 2.53874  Sterimol/B2: 3.61683  Sterimol/B3: 3.61801
  Sterimol/B4: 8.06916  Sterimol/L: 21.9061 
 
 Surface and Volume Properties
  Accessible surface: 680.116  Positive charged surface: 413.351  Negative charged surface: 266.766  Volume: 355.75
  Hydrophobic surface: 555.067  Hydrophilic surface: 125.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.