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ASINEX-ZINC00828861

 MMsINC code: MMs00184617
Type: Neutral
Formula: C23H21N3O2S
SMILES:   S=C1NC(C(C(=O)Nc2cc(ccc2)C)=C(N1)C)c1c2c(ccc1O)cccc2
InChI:   InChI=1/C23H21N3O2S/c1-13-6-5-8-16(12-13)25-22(28)19-14(2)24-23(29)26-21(19)20-17-9-4-3-7-15(17)10-11-18(20)27/h3-12,21,27H,1-2H3,(H,25,28)(H2,24,26,29)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=85.6096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -7.31231  SlogP: 4.38082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231385  Sterimol/B1: 2.82309  Sterimol/B2: 5.41515  Sterimol/B3: 6.16469
  Sterimol/B4: 6.53611  Sterimol/L: 16.0223 
 
 Surface and Volume Properties
  Accessible surface: 615.768  Positive charged surface: 332.965  Negative charged surface: 277.523  Volume: 378.875
  Hydrophobic surface: 460.951  Hydrophilic surface: 154.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.