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CHEMDIV-ZINC06866977

 MMsINC code: MMs01048750
Type: Neutral
Formula: C20H25N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)N(Cc1occc1)C)C)c1cc2CC(N(c2cc1)C(=O)C)C
InChI:   InChI=1/C20H25N3O5S/c1-14-10-16-11-18(7-8-19(16)23(14)15(2)24)29(26,27)22(4)13-20(25)21(3)12-17-6-5-9-28-17/h5-9,11,14H,10,12-13H2,1-4H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=88.4101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.502 g/mol  logS: -3.49903  SlogP: 2.12257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215234  Sterimol/B1: 2.81502  Sterimol/B2: 2.8293  Sterimol/B3: 6.86638
  Sterimol/B4: 8.3419  Sterimol/L: 14.9925 
 
 Surface and Volume Properties
  Accessible surface: 658.891  Positive charged surface: 413.771  Negative charged surface: 245.121  Volume: 384.125
  Hydrophobic surface: 521.107  Hydrophilic surface: 137.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.