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IBS-ZINC02370927

 MMsINC code: MMs01845833
Type: Neutral
Formula: C25H19N7OS
SMILES:   s1cccc1CNC(=O)c1c2nc3c(nc2n(\N=C/c2c4c([nH]c2)cccc4)c1N)cccc
3
InChI:   InChI=1/C25H19N7OS/c26-23-21(25(33)28-14-16-6-5-11-34-16)22-24(31-20-10-4-3-9-19(20)30-22)32(23)29-13-15-12-27-18-8-2-1-7-17(15)18/h1-13,27H,14,26H2,(H,28,33)/b29-13-

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Potential Energy
Epot(MMFF94)=173.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.541 g/mol  logS: -6.59629  SlogP: 4.7881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29167  Sterimol/B1: 2.27761  Sterimol/B2: 4.18706  Sterimol/B3: 6.13632
  Sterimol/B4: 11.6895  Sterimol/L: 14.6549 
 
 Surface and Volume Properties
  Accessible surface: 740.412  Positive charged surface: 389.227  Negative charged surface: 346.068  Volume: 421.25
  Hydrophobic surface: 560.1  Hydrophilic surface: 180.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.