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ENAMINE-ZINC03181308

 MMsINC code: MMs01297735
Type: Neutral
Formula: C23H24ClN3O4S2
SMILES:   Clc1ccc(NS(=O)(=O)c2cc(ccc2)C(=O)NCC(N2CCOCC2)c2sccc2)cc1
InChI:   InChI=1/C23H24ClN3O4S2/c24-18-6-8-19(9-7-18)26-33(29,30)20-4-1-3-17(15-20)23(28)25-16-21(22-5-2-14-32-22)27-10-12-31-13-11-27/h1-9,14-15,21,26H,10-13,16H2,(H,25,28)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=100.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.047 g/mol  logS: -5.69108  SlogP: 4.1011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154096  Sterimol/B1: 2.45431  Sterimol/B2: 3.83824  Sterimol/B3: 6.90419
  Sterimol/B4: 8.16782  Sterimol/L: 15.0387 
 
 Surface and Volume Properties
  Accessible surface: 737.321  Positive charged surface: 408.734  Negative charged surface: 328.587  Volume: 436.375
  Hydrophobic surface: 614.112  Hydrophilic surface: 123.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01297736
ENAMINE-ZINC03181308