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CHEMDIV-ZINC03007166

 MMsINC code: MMs00901087
Type: Ionized
Formula: C27H38N3O5S2+
SMILES:   s1c2c(CC[NH+](C2)C(C)C)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2C
C(CC(C2)C)C)cc1
InChI:   InChI=1/C27H37N3O5S2/c1-6-35-27(32)24-22-11-12-29(17(2)3)16-23(22)36-26(24)28-25(31)20-7-9-21(10-8-20)37(33,34)30-14-18(4)13-19(5)15-30/h7-10,17-19H,6,11-16H2,1-5H3,(H,28,31)/p+1/t18-,19+

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Potential Energy
Epot(MMFF94)=57.5072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.749 g/mol  logS: -5.93834  SlogP: 3.45947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613601  Sterimol/B1: 2.57327  Sterimol/B2: 4.41728  Sterimol/B3: 5.83018
  Sterimol/B4: 10.6847  Sterimol/L: 20.9783 
 
 Surface and Volume Properties
  Accessible surface: 864.472  Positive charged surface: 580.349  Negative charged surface: 284.123  Volume: 519.5
  Hydrophobic surface: 632.535  Hydrophilic surface: 231.937
 
 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:


MMs00901086
CHEMDIV-ZINC03007166