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IFLAB-ZINC04079289

 MMsINC code: MMs02014126
Type: Neutral
Formula: C22H15N3O3S
SMILES:   s1c2c3c(ccc2nc1NC(=O)c1cc(N2C(=O)CCC2=O)ccc1)cccc3
InChI:   InChI=1/C22H15N3O3S/c26-18-10-11-19(27)25(18)15-6-3-5-14(12-15)21(28)24-22-23-17-9-8-13-4-1-2-7-16(13)20(17)29-22/h1-9,12H,10-11H2,(H,23,24,28)

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Potential Energy
Epot(MMFF94)=89.3539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.446 g/mol  logS: -6.91569  SlogP: 4.3552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126543  Sterimol/B1: 3.7635  Sterimol/B2: 3.83009  Sterimol/B3: 4.52234
  Sterimol/B4: 5.62644  Sterimol/L: 20.7316 
 
 Surface and Volume Properties
  Accessible surface: 649.076  Positive charged surface: 328.037  Negative charged surface: 309.968  Volume: 356.875
  Hydrophobic surface: 499.715  Hydrophilic surface: 149.361
 
 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.