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NCID-ZINC05742740

 MMsINC code: MMs02493634
Type: Ionized
Formula: C20H30N2O3S2+2
SMILES:   S(Cc1ccccc1)C(SCc1ccccc1)C([NH3+])C(O)C(O)C(O)C[NH3+]
InChI:   InChI=1/C20H28N2O3S2/c21-11-16(23)18(24)19(25)17(22)20(26-12-14-7-3-1-4-8-14)27-13-15-9-5-2-6-10-15/h1-10,16-20,23-25H,11-13,21-22H2/p+2/t16-,17+,18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=97.8357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.603 g/mol  logS: -3.71715  SlogP: 0.6472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760248  Sterimol/B1: 2.83127  Sterimol/B2: 3.4771  Sterimol/B3: 3.70768
  Sterimol/B4: 13.7489  Sterimol/L: 17.4915 
 
 Surface and Volume Properties
  Accessible surface: 722.719  Positive charged surface: 489.896  Negative charged surface: 232.823  Volume: 400.25
  Hydrophobic surface: 490.257  Hydrophilic surface: 232.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02493633
NCID-ZINC05742740