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CHEMBRIDGE-ZINC01105854

 MMsINC code: MMs00660666
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-/m1/s1

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Potential Energy
Epot(MMFF94)=87.7182 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: 0.0989022  Sterimol/B1: 2.47025  Sterimol/B2: 3.40123  Sterimol/B3: 4.68669
  Sterimol/B4: 8.48445  Sterimol/L: 17.002 
 
 Surface and Volume Properties
  Accessible surface: 615.023  Positive charged surface: 391.784  Negative charged surface: 223.239  Volume: 355.875
  Hydrophobic surface: 471.404  Hydrophilic surface: 143.619
 
 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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MMs00660663
CHEMBRIDGE-ZINC01105854