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ENAMINE-ZINC03427612

 MMsINC code: MMs01435510
Type: Ionized
Formula: C21H27N4O2S+
SMILES:   s1c2ncnc(NCC([NH+]3CCOCC3)c3ccc(OC)cc3)c2c(C)c1C
InChI:   InChI=1/C21H26N4O2S/c1-14-15(2)28-21-19(14)20(23-13-24-21)22-12-18(25-8-10-27-11-9-25)16-4-6-17(26-3)7-5-16/h4-7,13,18H,8-12H2,1-3H3,(H,22,23,24)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -5.11751  SlogP: 2.48054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812718  Sterimol/B1: 2.17768  Sterimol/B2: 3.46958  Sterimol/B3: 3.93777
  Sterimol/B4: 8.57665  Sterimol/L: 19.113 
 
 Surface and Volume Properties
  Accessible surface: 647.14  Positive charged surface: 462.177  Negative charged surface: 180.091  Volume: 387.875
  Hydrophobic surface: 555.861  Hydrophilic surface: 91.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01435509
ENAMINE-ZINC03427612