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IFLAB-ZINC05146793

 MMsINC code: MMs02072685
Type: Ionized
Formula: C21H27N4O3S+
SMILES:   S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C21H26N4O3S/c1-27-18-5-3-16(4-6-18)19-14-25-17(15-29-21(25)23-19)13-20(26)22-7-2-8-24-9-11-28-12-10-24/h3-6,14-15H,2,7-13H2,1H3,(H,22,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -4.2643  SlogP: 1.2743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518221  Sterimol/B1: 2.255  Sterimol/B2: 3.35493  Sterimol/B3: 4.06092
  Sterimol/B4: 11.4229  Sterimol/L: 18.4807 
 
 Surface and Volume Properties
  Accessible surface: 722.03  Positive charged surface: 512.138  Negative charged surface: 209.892  Volume: 400
  Hydrophobic surface: 598.102  Hydrophilic surface: 123.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02072684
IFLAB-ZINC05146793