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CHEMDIV-ZINC04035061

 MMsINC code: MMs00923514
Type: Neutral
Formula: C22H25N3O4S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc2c(oc(C(=O)NCc3cccnc3)c2C)cc1
InChI:   InChI=1/C22H25N3O4S/c1-16-19-13-18(30(27,28)25-11-4-2-3-5-12-25)8-9-20(19)29-21(16)22(26)24-15-17-7-6-10-23-14-17/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=61.4198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.525 g/mol  logS: -4.66897  SlogP: 3.89732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412947  Sterimol/B1: 2.02791  Sterimol/B2: 4.00182  Sterimol/B3: 4.03086
  Sterimol/B4: 7.40209  Sterimol/L: 20.7609 
 
 Surface and Volume Properties
  Accessible surface: 696.027  Positive charged surface: 464.892  Negative charged surface: 225.207  Volume: 394.375
  Hydrophobic surface: 580.087  Hydrophilic surface: 115.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.