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ENAMINE-ZINC02648116

 MMsINC code: MMs01273551
Type: Ionized
Formula: C21H26N5OS+
SMILES:   S=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C21H25N5OS/c28-21(22-10-3-11-26-12-14-27-15-13-26)23-17-8-6-16(7-9-17)20-24-18-4-1-2-5-19(18)25-20/h1-2,4-9H,3,10-15H2,(H,24,25)(H2,22,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.539 g/mol  logS: -6.11694  SlogP: 1.8215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00966467  Sterimol/B1: 3.13921  Sterimol/B2: 3.90242  Sterimol/B3: 4.30091
  Sterimol/B4: 4.62025  Sterimol/L: 24.6114 
 
 Surface and Volume Properties
  Accessible surface: 717.011  Positive charged surface: 487.916  Negative charged surface: 229.095  Volume: 391.125
  Hydrophobic surface: 553.859  Hydrophilic surface: 163.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs01273550
ENAMINE-ZINC02648116