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CHEMDIV-ZINC02314882

 MMsINC code: MMs00873724
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)C=1C(=O)N(c2c(cccc2)C=1O)CCCCCC
InChI:   InChI=1/C22H23N3O4S/c1-2-3-4-9-14-25-17-12-7-5-10-15(17)20(26)19(22(25)27)21-23-16-11-6-8-13-18(16)30(28,29)24-21/h5-8,10-13,26H,2-4,9,14H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=37.4386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -6.36016  SlogP: 3.9047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899911  Sterimol/B1: 2.26082  Sterimol/B2: 3.26982  Sterimol/B3: 5.96515
  Sterimol/B4: 10.5083  Sterimol/L: 18.3314 
 
 Surface and Volume Properties
  Accessible surface: 684.422  Positive charged surface: 409.208  Negative charged surface: 275.214  Volume: 387.125
  Hydrophobic surface: 515.203  Hydrophilic surface: 169.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.