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CHEMDIV-ZINC03007132

 MMsINC code: MMs00901061
Type: Ionized
Formula: C25H34N3O5S2+
SMILES:   s1c2c(CC[NH+](C2)C(C)C)c(C(OC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CC
CCC2C)cc1
InChI:   InChI=1/C25H33N3O5S2/c1-16(2)27-14-12-20-21(15-27)34-24(22(20)25(30)33-4)26-23(29)18-8-10-19(11-9-18)35(31,32)28-13-6-5-7-17(28)3/h8-11,16-17H,5-7,12-15H2,1-4H3,(H,26,29)/p+1/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.695 g/mol  logS: -5.5348  SlogP: 2.96587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048573  Sterimol/B1: 3.47043  Sterimol/B2: 5.06084  Sterimol/B3: 5.71163
  Sterimol/B4: 6.6326  Sterimol/L: 21.3735 
 
 Surface and Volume Properties
  Accessible surface: 796.406  Positive charged surface: 550.302  Negative charged surface: 246.104  Volume: 483
  Hydrophobic surface: 614.39  Hydrophilic surface: 182.016
 
 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:


MMs00901060
CHEMDIV-ZINC03007132