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CHEMDIV-ZINC07006634

 MMsINC code: MMs01071594
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(Cc1occc1)C1CCCC1)c1cc2c(N(C)C(=O)C2(C)C)cc1
InChI:   InChI=1/C21H26N2O4S/c1-21(2)18-13-17(10-11-19(18)22(3)20(21)24)28(25,26)23(15-7-4-5-8-15)14-16-9-6-12-27-16/h6,9-13,15H,4-5,7-8,14H2,1-3H3

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Potential Energy
Epot(MMFF94)=83.4736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.45734  SlogP: 3.9335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186748  Sterimol/B1: 2.12991  Sterimol/B2: 4.56294  Sterimol/B3: 5.09366
  Sterimol/B4: 8.16158  Sterimol/L: 14.7651 
 
 Surface and Volume Properties
  Accessible surface: 597.089  Positive charged surface: 385.603  Negative charged surface: 211.486  Volume: 374.125
  Hydrophobic surface: 470.107  Hydrophilic surface: 126.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.