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CHEMBRIDGE-ZINC01105853

 MMsINC code: MMs00660661
Type: Tautomer
Formula: C20H18N4O3S
SMILES:   s1cccc1/C(/O)=C/1\C(N(CCCn2ccnc2)C(=O)C\1=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/h1-2,4-7,10-13,17,25H,3,8-9H2/b18-16+/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=76.3585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.455 g/mol  logS: -2.90547  SlogP: 3.2135  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116207  Sterimol/B1: 2.94845  Sterimol/B2: 2.9655  Sterimol/B3: 5.09478
  Sterimol/B4: 8.7123  Sterimol/L: 17.0145 
 
 Surface and Volume Properties
  Accessible surface: 636.368  Positive charged surface: 408.875  Negative charged surface: 227.493  Volume: 356.125
  Hydrophobic surface: 490.339  Hydrophilic surface: 146.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00660659
CHEMBRIDGE-ZINC01105853