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CHEMBRIDGE-ZINC01470337

 MMsINC code: MMs00694439
Type: Neutral
Formula: C20H18N4O3S
SMILES:   s1cccc1C(=O)C1C(N(CCCn2ccnc2)C(=O)C1=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/h1,3-8,11-13,16-17H,2,9-10H2/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=54.6993 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: 0.151475  Sterimol/B1: 2.29729  Sterimol/B2: 3.98766  Sterimol/B3: 5.69035
  Sterimol/B4: 9.43658  Sterimol/L: 16.8041 
 
 Surface and Volume Properties
  Accessible surface: 641.517  Positive charged surface: 389.703  Negative charged surface: 251.813  Volume: 356.5
  Hydrophobic surface: 492.092  Hydrophilic surface: 149.425
 
 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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Ions/Tautomers related molecules


MMs00694440
CHEMBRIDGE-ZINC01470337


MMs00694442
CHEMBRIDGE-ZINC01470337


MMs00694441
CHEMBRIDGE-ZINC01470337