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CHEMBLOCK-ZINC01023200

 MMsINC code: MMs00510468
Type: Neutral
Formula: C21H17N3O3S
SMILES:   s1ccnc1NC(=O)c1cc2c(cc1)C(=O)N(c1c(cc(cc1C)C)C)C2=O
InChI:   InChI=1/C21H17N3O3S/c1-11-8-12(2)17(13(3)9-11)24-19(26)15-5-4-14(10-16(15)20(24)27)18(25)23-21-22-6-7-28-21/h4-10H,1-3H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -5.99481  SlogP: 4.12126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533872  Sterimol/B1: 3.40938  Sterimol/B2: 4.75033  Sterimol/B3: 4.75307
  Sterimol/B4: 5.15384  Sterimol/L: 20.6278 
 
 Surface and Volume Properties
  Accessible surface: 633.12  Positive charged surface: 336.338  Negative charged surface: 296.783  Volume: 355.5
  Hydrophobic surface: 506.597  Hydrophilic surface: 126.523
 
 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.