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CHEMDIV-ZINC02927781

 MMsINC code: MMs00892745
Type: Ionized
Formula: C20H23N4O2S+
SMILES:   s1c2nc(nc(N3CC[NH+](CC3)Cc3cc4OCOc4cc3)c2cc1C)C
InChI:   InChI=1/C20H22N4O2S/c1-13-9-16-19(21-14(2)22-20(16)27-13)24-7-5-23(6-8-24)11-15-3-4-17-18(10-15)26-12-25-17/h3-4,9-10H,5-8,11-12H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.496 g/mol  logS: -4.84236  SlogP: 2.20834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761155  Sterimol/B1: 2.01392  Sterimol/B2: 3.89754  Sterimol/B3: 4.42481
  Sterimol/B4: 9.44353  Sterimol/L: 17.8307 
 
 Surface and Volume Properties
  Accessible surface: 651.386  Positive charged surface: 448.686  Negative charged surface: 197.581  Volume: 362.875
  Hydrophobic surface: 527.609  Hydrophilic surface: 123.777
 
 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:


MMs00892744
CHEMDIV-ZINC02927781