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ENAMINE-ZINC06830991

 MMsINC code: MMs01700862
Type: Neutral
Formula: C23H20N4O2S
SMILES:   s1c2c(nc1Cc1ccc(NC(C(=O)NC(=O)N)c3ccccc3)cc1)cccc2
InChI:   InChI=1/C23H20N4O2S/c24-23(29)27-22(28)21(16-6-2-1-3-7-16)25-17-12-10-15(11-13-17)14-20-26-18-8-4-5-9-19(18)30-20/h1-13,21,25H,14H2,(H3,24,27,28,29)/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -5.77619  SlogP: 4.33067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974303  Sterimol/B1: 2.27427  Sterimol/B2: 3.37352  Sterimol/B3: 5.89634
  Sterimol/B4: 8.42226  Sterimol/L: 17.9532 
 
 Surface and Volume Properties
  Accessible surface: 694.01  Positive charged surface: 392.958  Negative charged surface: 301.052  Volume: 387.375
  Hydrophobic surface: 522.458  Hydrophilic surface: 171.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.