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ENAMINE-ZINC05364001

 MMsINC code: MMs01608531
Type: Neutral
Formula: C20H23N5O3S
SMILES:   S(C(C(=O)Nc1ccc(N2CCOCC2)cc1)C)c1nnc(n1C)-c1occc1
InChI:   InChI=1/C20H23N5O3S/c1-14(29-20-23-22-18(24(20)2)17-4-3-11-28-17)19(26)21-15-5-7-16(8-6-15)25-9-12-27-13-10-25/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,21,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -6.29617  SlogP: 3.3902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161806  Sterimol/B1: 2.48414  Sterimol/B2: 2.58303  Sterimol/B3: 4.67161
  Sterimol/B4: 6.36598  Sterimol/L: 22.9078 
 
 Surface and Volume Properties
  Accessible surface: 690.29  Positive charged surface: 456.451  Negative charged surface: 233.839  Volume: 381.625
  Hydrophobic surface: 546.312  Hydrophilic surface: 143.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.