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ENAMINE-ZINC06609761

 MMsINC code: MMs01686131
Type: Neutral
Formula: C21H15N5OS
SMILES:   s1cc(nc1-c1ccccc1)COc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C21H15N5OS/c1-3-7-15(8-4-1)21-25-16(13-28-21)12-27-20-18-11-24-26(19(18)22-14-23-20)17-9-5-2-6-10-17/h1-11,13-14H,12H2

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Potential Energy
Epot(MMFF94)=104.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.451 g/mol  logS: -6.89058  SlogP: 4.7844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00550573  Sterimol/B1: 2.57183  Sterimol/B2: 2.76978  Sterimol/B3: 4.38853
  Sterimol/B4: 4.87759  Sterimol/L: 22.4977 
 
 Surface and Volume Properties
  Accessible surface: 658.087  Positive charged surface: 372.16  Negative charged surface: 280.342  Volume: 355.5
  Hydrophobic surface: 567.963  Hydrophilic surface: 90.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.