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CHEMBLOCK-ZINC04686544

 MMsINC code: MMs00568738
Type: Neutral
Formula: C20H23N3O3S
SMILES:   S(CCC1NC2(C3C1C(=O)N(C)C3=O)c1c(N(CC=C)C2=O)cccc1)C
InChI:   InChI=1/C20H23N3O3S/c1-4-10-23-14-8-6-5-7-12(14)20(19(23)26)16-15(13(21-20)9-11-27-3)17(24)22(2)18(16)25/h4-8,13,15-16,21H,1,9-11H2,2-3H3/t13-,15-,16+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=98.9076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -3.32473  SlogP: 1.6819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803572  Sterimol/B1: 2.10845  Sterimol/B2: 3.38887  Sterimol/B3: 3.39214
  Sterimol/B4: 12.0652  Sterimol/L: 15.9839 
 
 Surface and Volume Properties
  Accessible surface: 611.043  Positive charged surface: 387.737  Negative charged surface: 223.306  Volume: 358.625
  Hydrophobic surface: 430.322  Hydrophilic surface: 180.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.