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IBS-ZINC05452017

 MMsINC code: MMs01948765
Type: Neutral
Formula: C21H18N2O3S
SMILES:   s1cc(cc1)C1N(C(=O)CN(C1=O)c1ccccc1OC)c1ccccc1
InChI:   InChI=1/C21H18N2O3S/c1-26-18-10-6-5-9-17(18)22-13-19(24)23(16-7-3-2-4-8-16)20(21(22)25)15-11-12-27-14-15/h2-12,14,20H,13H2,1H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.452 g/mol  logS: -4.99229  SlogP: 3.9733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112819  Sterimol/B1: 2.369  Sterimol/B2: 3.35608  Sterimol/B3: 4.84132
  Sterimol/B4: 9.15465  Sterimol/L: 15.7342 
 
 Surface and Volume Properties
  Accessible surface: 604.529  Positive charged surface: 334.238  Negative charged surface: 270.291  Volume: 349.75
  Hydrophobic surface: 546.404  Hydrophilic surface: 58.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.