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CHEMSTAR-ZINC02024481

 MMsINC code: MMs01079683
Type: Ionized
Formula: C25H32N3O4S2+
SMILES:   S(=O)(=O)(NCC[NH+](Cc1ccccc1)CCNS(=O)(=O)c1ccc(cc1)C)c1ccc(c
c1)C
InChI:   InChI=1/C25H31N3O4S2/c1-21-8-12-24(13-9-21)33(29,30)26-16-18-28(20-23-6-4-3-5-7-23)19-17-27-34(31,32)25-14-10-22(2)11-15-25/h3-15,26-27H,16-20H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.68 g/mol  logS: -5.44442  SlogP: 1.91174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120382  Sterimol/B1: 2.35122  Sterimol/B2: 2.97402  Sterimol/B3: 6.74492
  Sterimol/B4: 12.752  Sterimol/L: 16.9219 
 
 Surface and Volume Properties
  Accessible surface: 827.976  Positive charged surface: 468.703  Negative charged surface: 359.274  Volume: 482.25
  Hydrophobic surface: 642.38  Hydrophilic surface: 185.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01079682
CHEMSTAR-ZINC02024481