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ENAMINE-ZINC05266992

 MMsINC code: MMs01605607
Type: Tautomer
Formula: C20H22N4O3S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC(C)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C20H22N4O3S/c1-15(16-4-8-18(9-5-16)24-13-12-21-14-24)22-20(25)17-6-10-19(11-7-17)28(26,27)23(2)3/h4-15H,1-3H3,(H,22,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -3.86177  SlogP: 2.7091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508373  Sterimol/B1: 2.22353  Sterimol/B2: 2.95569  Sterimol/B3: 4.77959
  Sterimol/B4: 8.97257  Sterimol/L: 18.912 
 
 Surface and Volume Properties
  Accessible surface: 665.514  Positive charged surface: 413.291  Negative charged surface: 252.223  Volume: 370.125
  Hydrophobic surface: 515.831  Hydrophilic surface: 149.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01605606
ENAMINE-ZINC05266992