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ENAMINE-ZINC04516062

 MMsINC code: MMs01545106
Type: Neutral
Formula: C23H22N4O2S
SMILES:   S(C(C(=O)NCc1ccccc1)C)c1nnc(n1Cc1ccccc1)-c1occc1
InChI:   InChI=1/C23H22N4O2S/c1-17(22(28)24-15-18-9-4-2-5-10-18)30-23-26-25-21(20-13-8-14-29-20)27(23)16-19-11-6-3-7-12-19/h2-14,17H,15-16H2,1H3,(H,24,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=74.1888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -7.78922  SlogP: 4.9162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432471  Sterimol/B1: 2.07203  Sterimol/B2: 5.30258  Sterimol/B3: 5.83929
  Sterimol/B4: 5.87501  Sterimol/L: 20.1074 
 
 Surface and Volume Properties
  Accessible surface: 706.05  Positive charged surface: 388.573  Negative charged surface: 317.477  Volume: 400.75
  Hydrophobic surface: 583.107  Hydrophilic surface: 122.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.