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ASINEX-ZINC01366379

 MMsINC code: MMs00249013
Type: Neutral
Formula: C22H20N4O2S
SMILES:   s1c(C)c(nc1NC(=O)c1cccnc1)-c1cc2CCN(c2cc1)C(=O)C1CC1
InChI:   InChI=1/C22H20N4O2S/c1-13-19(24-22(29-13)25-20(27)17-3-2-9-23-12-17)16-6-7-18-15(11-16)8-10-26(18)21(28)14-4-5-14/h2-3,6-7,9,11-12,14H,4-5,8,10H2,1H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=110.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.494 g/mol  logS: -4.8655  SlogP: 4.06489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195605  Sterimol/B1: 2.21121  Sterimol/B2: 3.04753  Sterimol/B3: 4.34889
  Sterimol/B4: 8.0155  Sterimol/L: 22.1121 
 
 Surface and Volume Properties
  Accessible surface: 672.07  Positive charged surface: 428.583  Negative charged surface: 243.487  Volume: 375.875
  Hydrophobic surface: 531.93  Hydrophilic surface: 140.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.