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CHEMBLOCK-ZINC00707458

 MMsINC code: MMs00506830
Type: Neutral
Formula: C20H15N3O3S2
SMILES:   s1c2cc(N3C(=O)c4c(cccc4)C3=O)ccc2nc1SCC(=O)NC1CC1
InChI:   InChI=1/C20H15N3O3S2/c24-17(21-11-5-6-11)10-27-20-22-15-8-7-12(9-16(15)28-20)23-18(25)13-3-1-2-4-14(13)19(23)26/h1-4,7-9,11H,5-6,10H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.49 g/mol  logS: -6.79179  SlogP: 3.4676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00566016  Sterimol/B1: 2.70228  Sterimol/B2: 2.9329  Sterimol/B3: 3.19058
  Sterimol/B4: 5.97099  Sterimol/L: 22.5229 
 
 Surface and Volume Properties
  Accessible surface: 669.878  Positive charged surface: 347.506  Negative charged surface: 322.373  Volume: 353.875
  Hydrophobic surface: 448.21  Hydrophilic surface: 221.668
 
 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.