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CHEMDIV-ZINC06748757

 MMsINC code: MMs01011127
Type: Ionized
Formula: C23H25N4O2S+
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccccc1)C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C23H24N4O2S/c28-22(24-9-4-10-26-11-13-29-14-12-26)18-7-8-20-21(15-18)30-23-25-19(16-27(20)23)17-5-2-1-3-6-17/h1-3,5-8,15-16H,4,9-14H2,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.545 g/mol  logS: -5.82082  SlogP: 2.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317676  Sterimol/B1: 3.08577  Sterimol/B2: 3.99137  Sterimol/B3: 4.53487
  Sterimol/B4: 6.20878  Sterimol/L: 24.0947 
 
 Surface and Volume Properties
  Accessible surface: 731.314  Positive charged surface: 469.362  Negative charged surface: 261.952  Volume: 406.625
  Hydrophobic surface: 606.724  Hydrophilic surface: 124.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01011126
CHEMDIV-ZINC06748757