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CHEMBRIDGE-ZINC00753862

 MMsINC code: MMs00643387
Type: Ionized
Formula: C21H25N4O2S+
SMILES:   s1c2nc(nc(N3CC[NH+](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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -5.00283  SlogP: 2.51676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590415  Sterimol/B1: 2.51354  Sterimol/B2: 3.7936  Sterimol/B3: 4.03883
  Sterimol/B4: 8.72492  Sterimol/L: 18.723 
 
 Surface and Volume Properties
  Accessible surface: 658.538  Positive charged surface: 453.164  Negative charged surface: 200.936  Volume: 381
  Hydrophobic surface: 539.381  Hydrophilic surface: 119.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00643386
CHEMBRIDGE-ZINC00753862