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ENAMINE-ZINC03257959

 MMsINC code: MMs01334793
Type: Tautomer
Formula: C22H30ClN3O3S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(=O)NC(C(N1CCCC1)c1sccc1)C
InChI:   InChI=1/C22H30ClN3O3S2/c1-4-26(5-2)31(28,29)17-10-11-19(23)18(15-17)22(27)24-16(3)21(20-9-8-14-30-20)25-12-6-7-13-25/h8-11,14-16,21H,4-7,12-13H2,1-3H3,(H,24,27)/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.085 g/mol  logS: -5.18533  SlogP: 4.4829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191895  Sterimol/B1: 3.914  Sterimol/B2: 4.78978  Sterimol/B3: 6.34009
  Sterimol/B4: 8.13131  Sterimol/L: 16.3038 
 
 Surface and Volume Properties
  Accessible surface: 688.486  Positive charged surface: 413.729  Negative charged surface: 274.757  Volume: 445.25
  Hydrophobic surface: 571.776  Hydrophilic surface: 116.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01334792
ENAMINE-ZINC03257959