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CHEMDIV-ZINC03007017

 MMsINC code: MMs00901025
Type: Ionized
Formula: C25H34N3O5S2+
SMILES:   s1c2c(CC[NH+](C2)CC)c(C(OC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CC(CC
(C2)C)C)cc1
InChI:   InChI=1/C25H33N3O5S2/c1-5-27-11-10-20-21(15-27)34-24(22(20)25(30)33-4)26-23(29)18-6-8-19(9-7-18)35(31,32)28-13-16(2)12-17(3)14-28/h6-9,16-17H,5,10-15H2,1-4H3,(H,26,29)/p+1/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=54.8884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.695 g/mol  logS: -5.28392  SlogP: 2.68087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513343  Sterimol/B1: 3.03991  Sterimol/B2: 4.86324  Sterimol/B3: 5.09158
  Sterimol/B4: 8.58888  Sterimol/L: 22.063 
 
 Surface and Volume Properties
  Accessible surface: 817.783  Positive charged surface: 572.171  Negative charged surface: 245.613  Volume: 482.125
  Hydrophobic surface: 613.653  Hydrophilic surface: 204.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00901024
CHEMDIV-ZINC03007017