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CHEMDIV-ZINC06914941

 MMsINC code: MMs01060683
Type: Neutral
Formula: C20H22N4O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC1=NC=CN(C1=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C20H22N4O3S/c1-14-3-6-17(13-15(14)2)24-12-11-23-19(20(24)25)22-10-9-16-4-7-18(8-5-16)28(21,26)27/h3-8,11-13H,9-10H2,1-2H3,(H,22,23)(H2,21,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.9403  SlogP: 1.99941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344653  Sterimol/B1: 3.05488  Sterimol/B2: 3.19806  Sterimol/B3: 4.57502
  Sterimol/B4: 5.12347  Sterimol/L: 22.2369 
 
 Surface and Volume Properties
  Accessible surface: 687.485  Positive charged surface: 416.139  Negative charged surface: 271.346  Volume: 366.875
  Hydrophobic surface: 490.086  Hydrophilic surface: 197.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01060684
CHEMDIV-ZINC06914941