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CHEMDIV-ZINC03007132

 MMsINC code: MMs00901060
Type: Neutral
Formula: C25H33N3O5S2
SMILES:   s1c2c(CCN(C2)C(C)C)c(C(OC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2
C)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)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=144.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.687 g/mol  logS: -5.55919  SlogP: 4.38297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036016  Sterimol/B1: 4.01537  Sterimol/B2: 4.30519  Sterimol/B3: 4.84667
  Sterimol/B4: 6.20356  Sterimol/L: 22.2646 
 
 Surface and Volume Properties
  Accessible surface: 803.905  Positive charged surface: 526.964  Negative charged surface: 276.941  Volume: 473.125
  Hydrophobic surface: 634.155  Hydrophilic surface: 169.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00901061
CHEMDIV-ZINC03007132