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ENAMINE-ZINC03180522

 MMsINC code: MMs01297480
Type: Ionized
Formula: C21H30N3O4S2+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C21H29N3O4S2/c1-3-24(4-2)30(26,27)18-9-7-17(8-10-18)21(25)22-16-19(20-6-5-15-29-20)23-11-13-28-14-12-23/h5-10,15,19H,3-4,11-14,16H2,1-2H3,(H,22,25)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.62 g/mol  logS: -3.83854  SlogP: 1.2603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827559  Sterimol/B1: 2.51954  Sterimol/B2: 4.84141  Sterimol/B3: 5.18687
  Sterimol/B4: 6.5389  Sterimol/L: 19.1178 
 
 Surface and Volume Properties
  Accessible surface: 707.104  Positive charged surface: 467.74  Negative charged surface: 239.364  Volume: 425.875
  Hydrophobic surface: 563.956  Hydrophilic surface: 143.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01297479
ENAMINE-ZINC03180522