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IBS-ZINC05298375

 MMsINC code: MMs01937123
Type: Neutral
Formula: C21H21N3O2S
SMILES:   s1c(nnc1NC(=O)C(CC)c1ccccc1)\C=C\c1ccc(OC)cc1
InChI:   InChI=1/C21H21N3O2S/c1-3-18(16-7-5-4-6-8-16)20(25)22-21-24-23-19(27-21)14-11-15-9-12-17(26-2)13-10-15/h4-14,18H,3H2,1-2H3,(H,22,24,25)/b14-11+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=100.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -6.20102  SlogP: 4.8494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177919  Sterimol/B1: 2.17998  Sterimol/B2: 2.74615  Sterimol/B3: 4.26667
  Sterimol/B4: 7.27367  Sterimol/L: 21.9116 
 
 Surface and Volume Properties
  Accessible surface: 679.476  Positive charged surface: 391.621  Negative charged surface: 287.855  Volume: 365.875
  Hydrophobic surface: 564.082  Hydrophilic surface: 115.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.