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ENAMINE-ZINC05268810

 MMsINC code: MMs01606236
Type: Neutral
Formula: C20H23N4O3S+
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)c2[nH+]c3n(c2)C=CC=C3)c(cc1)C
InChI:   InChI=1/C20H22N4O3S/c1-15-8-9-16(28(26,27)24-11-4-2-5-12-24)13-17(15)22-20(25)18-14-23-10-6-3-7-19(23)21-18/h3,6-10,13-14H,2,4-5,11-12H2,1H3,(H,22,25)/p+1

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Potential Energy
Epot(MMFF94)=44.7313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -3.54242  SlogP: 2.53502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676931  Sterimol/B1: 2.39838  Sterimol/B2: 3.43009  Sterimol/B3: 5.78748
  Sterimol/B4: 7.98334  Sterimol/L: 17.7944 
 
 Surface and Volume Properties
  Accessible surface: 639.309  Positive charged surface: 430.09  Negative charged surface: 209.218  Volume: 370.625
  Hydrophobic surface: 472.237  Hydrophilic surface: 167.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01606237
ENAMINE-ZINC05268810