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ENAMINE-ZINC06881987

 MMsINC code: MMs01710490
Type: Neutral
Formula: C21H18N4OS2
SMILES:   s1ccc(C)c1Cn1nccc1NC(=O)c1cccnc1Sc1ccccc1
InChI:   InChI=1/C21H18N4OS2/c1-15-10-13-27-18(15)14-25-19(9-12-23-25)24-20(26)17-8-5-11-22-21(17)28-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -5.6296  SlogP: 5.36622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675163  Sterimol/B1: 3.71523  Sterimol/B2: 4.04452  Sterimol/B3: 5.38249
  Sterimol/B4: 5.63819  Sterimol/L: 19.2068 
 
 Surface and Volume Properties
  Accessible surface: 655.253  Positive charged surface: 383.117  Negative charged surface: 272.137  Volume: 375
  Hydrophobic surface: 586.039  Hydrophilic surface: 69.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.