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ENAMINE-ZINC04485643

 MMsINC code: MMs01541977
Type: Neutral
Formula: C20H20N3O3S+
SMILES:   S(C(C(=O)Nc1cc2OCOc2cc1)C)c1[nH+]c2c(n1CC=C)cccc2
InChI:   InChI=1/C20H19N3O3S/c1-3-10-23-16-7-5-4-6-15(16)22-20(23)27-13(2)19(24)21-14-8-9-17-18(11-14)26-12-25-17/h3-9,11,13H,1,10,12H2,2H3,(H,21,24)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -6.07231  SlogP: 3.7558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556948  Sterimol/B1: 2.38522  Sterimol/B2: 5.13581  Sterimol/B3: 5.59672
  Sterimol/B4: 6.17929  Sterimol/L: 19.4713 
 
 Surface and Volume Properties
  Accessible surface: 656.042  Positive charged surface: 399.123  Negative charged surface: 256.92  Volume: 359
  Hydrophobic surface: 445.46  Hydrophilic surface: 210.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01541978
ENAMINE-ZINC04485643