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CHEMDIV-ZINC03007014

 MMsINC code: MMs00901023
Type: Ionized
Formula: C24H32N3O5S2+
SMILES:   s1c2c(CC[NH+](C2)CC)c(C(OC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CC(CC
C2)C)cc1
InChI:   InChI=1/C24H31N3O5S2/c1-4-26-13-11-19-20(15-26)33-23(21(19)24(29)32-3)25-22(28)17-7-9-18(10-8-17)34(30,31)27-12-5-6-16(2)14-27/h7-10,16H,4-6,11-15H2,1-3H3,(H,25,28)/p+1/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.668 g/mol  logS: -5.08215  SlogP: 2.43487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439047  Sterimol/B1: 2.18234  Sterimol/B2: 4.25203  Sterimol/B3: 4.92482
  Sterimol/B4: 9.94613  Sterimol/L: 20.8832 
 
 Surface and Volume Properties
  Accessible surface: 795.384  Positive charged surface: 558.021  Negative charged surface: 237.363  Volume: 466.875
  Hydrophobic surface: 603.097  Hydrophilic surface: 192.287
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00901022
CHEMDIV-ZINC03007014