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CHEMBRIDGE-ZINC00753862

 MMsINC code: MMs00643386
Type: Neutral
Formula: C21H24N4O2S
SMILES:   s1c2nc(nc(N3CCN(CC3)Cc3cc4OCOc4cc3)c2c(C)c1C)C
InChI:   InChI=1/C21H24N4O2S/c1-13-14(2)28-21-19(13)20(22-15(3)23-21)25-8-6-24(7-9-25)11-16-4-5-17-18(10-16)27-12-26-17/h4-5,10H,6-9,11-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=145.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -5.02722  SlogP: 3.93386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792938  Sterimol/B1: 2.53665  Sterimol/B2: 4.02516  Sterimol/B3: 4.5038
  Sterimol/B4: 8.66459  Sterimol/L: 18.5159 
 
 Surface and Volume Properties
  Accessible surface: 653.516  Positive charged surface: 443.76  Negative charged surface: 205.804  Volume: 372.375
  Hydrophobic surface: 546.918  Hydrophilic surface: 106.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00643387
CHEMBRIDGE-ZINC00753862