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IFLAB-ZINC04373402

 MMsINC code: MMs02048945
Type: Neutral
Formula: C20H20N4O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)NC1CC(=O)N(C1)c1cc(OC)ccc1)C
InChI:   InChI=1/C20H20N4O3S/c1-12-6-7-16-17(8-12)28-20(22-16)23-19(26)21-13-9-18(25)24(11-13)14-4-3-5-15(10-14)27-2/h3-8,10,13H,9,11H2,1-2H3,(H2,21,22,23,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -5.16054  SlogP: 3.54032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180693  Sterimol/B1: 2.7925  Sterimol/B2: 3.28519  Sterimol/B3: 3.90533
  Sterimol/B4: 4.64734  Sterimol/L: 23.027 
 
 Surface and Volume Properties
  Accessible surface: 673.53  Positive charged surface: 423.285  Negative charged surface: 250.245  Volume: 361.5
  Hydrophobic surface: 536.163  Hydrophilic surface: 137.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.