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ANALYTICONDISCOVERY-ZINC03841868

 MMsINC code: MMs00028635
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S(=O)(=O)(N1CC2C=3N(CC(C2)C1)C(=O)C=CC=3c1cccnc1)CCC
InChI:   InChI=1/C19H23N3O3S/c1-2-8-26(24,25)21-11-14-9-16(13-21)19-17(15-4-3-7-20-10-15)5-6-18(23)22(19)12-14/h3-7,10,14,16H,2,8-9,11-13H2,1H3/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=71.9434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -2.14778  SlogP: 1.8826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270049  Sterimol/B1: 4.20087  Sterimol/B2: 4.59511  Sterimol/B3: 5.41116
  Sterimol/B4: 7.21162  Sterimol/L: 14.3358 
 
 Surface and Volume Properties
  Accessible surface: 571.999  Positive charged surface: 398.336  Negative charged surface: 173.663  Volume: 341.875
  Hydrophobic surface: 468.216  Hydrophilic surface: 103.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.