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ASINEX-ZINC04475858

 MMsINC code: MMs00339636
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1c2c(nc1NC(=O)c1cc(N3C(=O)C4C(CCC(C4)C)C3=O)ccc1)cccc2
InChI:   InChI=1/C23H21N3O3S/c1-13-9-10-16-17(11-13)22(29)26(21(16)28)15-6-4-5-14(12-15)20(27)25-23-24-18-7-2-3-8-19(18)30-23/h2-8,12-13,16-17H,9-11H2,1H3,(H,24,25,27)/t13-,16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=88.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -6.88497  SlogP: 4.4742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213349  Sterimol/B1: 2.40357  Sterimol/B2: 4.17486  Sterimol/B3: 4.78911
  Sterimol/B4: 6.3024  Sterimol/L: 21.5931 
 
 Surface and Volume Properties
  Accessible surface: 670.834  Positive charged surface: 390.62  Negative charged surface: 280.214  Volume: 379.125
  Hydrophobic surface: 519.711  Hydrophilic surface: 151.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.