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CHEMBLOCK-ZINC00978583

 MMsINC code: MMs00510055
Type: Neutral
Formula: C23H21N3O2S
SMILES:   S=C1NC(=C(C(OCC)=O)C(C1(CC=C)C#N)c1cccnc1)c1ccccc1
InChI:   InChI=1/C23H21N3O2S/c1-3-12-23(15-24)19(17-11-8-13-25-14-17)18(21(27)28-4-2)20(26-22(23)29)16-9-6-5-7-10-16/h3,5-11,13-14,19H,1,4,12H2,2H3,(H,26,29)/t19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -5.6904  SlogP: 4.15628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.461848  Sterimol/B1: 2.13943  Sterimol/B2: 2.18742  Sterimol/B3: 8.28897
  Sterimol/B4: 9.96404  Sterimol/L: 13.99 
 
 Surface and Volume Properties
  Accessible surface: 645.684  Positive charged surface: 373.67  Negative charged surface: 272.013  Volume: 383.75
  Hydrophobic surface: 450.216  Hydrophilic surface: 195.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.