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CHEMBRIDGE-ZINC01470337

 MMsINC code: MMs00694442
Type: Tautomer
Formula: C20H18N4O3S
SMILES:   s1cccc1/C(/O)=C/1\C(N(CCCn2ccnc2)C(=O)C\1=O)c1ccncc1
InChI:   InChI=1/C20H18N4O3S/c25-18(15-3-1-12-28-15)16-17(14-4-6-21-7-5-14)24(20(27)19(16)26)10-2-9-23-11-8-22-13-23/h1,3-8,11-13,17,25H,2,9-10H2/b18-16+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=88.7417 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: 0.115321  Sterimol/B1: 3.62566  Sterimol/B2: 3.763  Sterimol/B3: 4.65708
  Sterimol/B4: 8.37326  Sterimol/L: 17.2284 
 
 Surface and Volume Properties
  Accessible surface: 634.59  Positive charged surface: 402.425  Negative charged surface: 232.165  Volume: 358.625
  Hydrophobic surface: 498.646  Hydrophilic surface: 135.944
 
 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:


MMs00694439
CHEMBRIDGE-ZINC01470337