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CHEMBRIDGE-ZINC01105854

 MMsINC code: MMs00660664
Type: Tautomer
Formula: C20H18N4O3S
SMILES:   s1cccc1C(=O)C1C(N(CCCn2ccnc2)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C20H18N4O3S/c25-18(15-5-2-11-28-15)16-17(14-4-1-6-21-12-14)24(20(27)19(16)26)9-3-8-23-10-7-22-13-23/h1-2,4-7,10-13,16-17H,3,8-9H2/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=67.9569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.455 g/mol  logS: -2.80381  SlogP: 2.7433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834632  Sterimol/B1: 2.39655  Sterimol/B2: 2.96029  Sterimol/B3: 4.40221
  Sterimol/B4: 8.36341  Sterimol/L: 17.9864 
 
 Surface and Volume Properties
  Accessible surface: 617.263  Positive charged surface: 358.295  Negative charged surface: 258.968  Volume: 355.375
  Hydrophobic surface: 468.655  Hydrophilic surface: 148.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00660663
CHEMBRIDGE-ZINC01105854