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CHEMDIV-ZINC02958889

 MMsINC code: MMs00898375
Type: Neutral
Formula: C16H21N3O4S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCCOC)CS(=O)(=O)C2
InChI:   InChI=1/C16H21N3O4S2/c1-23-8-2-7-17-15(20)11-3-5-12(6-4-11)18-16-19-13-9-25(21,22)10-14(13)24-16/h3-6,13-14H,2,7-10H2,1H3,(H,17,20)(H,18,19)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=71.8273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.493 g/mol  logS: -3.62897  SlogP: 1.1332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263346  Sterimol/B1: 3.24726  Sterimol/B2: 3.93873  Sterimol/B3: 4.29728
  Sterimol/B4: 4.3761  Sterimol/L: 22.4679 
 
 Surface and Volume Properties
  Accessible surface: 652.031  Positive charged surface: 418.9  Negative charged surface: 233.131  Volume: 336.625
  Hydrophobic surface: 448.037  Hydrophilic surface: 203.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.