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NIH-ZINC04302333

 MMsINC code: MMs02534094
Type: Ionized
Formula: C19H32N3O6S-
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(=O)N1CCC(CC1)C(=O)NC(C(=O)[O-])C)C
InChI:   InChI=1/C19H33N3O6S/c1-12(17(25)26)20-15(23)13-6-9-22(10-7-13)16(24)14(8-11-29-5)21-18(27)28-19(2,3)4/h12-14H,6-11H2,1-5H3,(H,20,23)(H,21,27)(H,25,26)/p-1/t12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=34.3406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.546 g/mol  logS: -3.14672  SlogP: 0.126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762786  Sterimol/B1: 2.28129  Sterimol/B2: 5.114  Sterimol/B3: 6.24371
  Sterimol/B4: 7.61014  Sterimol/L: 19.8681 
 
 Surface and Volume Properties
  Accessible surface: 751.093  Positive charged surface: 483.462  Negative charged surface: 267.63  Volume: 411.875
  Hydrophobic surface: 466.555  Hydrophilic surface: 284.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02534093
NIH-ZINC04302333