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NIH-ZINC04301964

 MMsINC code: MMs02534044
Type: Ionized
Formula: C21H36N3O6S-
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(=O)[O-]
)C
InChI:   InChI=1/C21H37N3O6S/c1-13(2)16(19(27)28)23-17(25)14-7-10-24(11-8-14)18(26)15(9-12-31-6)22-20(29)30-21(3,4)5/h13-16H,7-12H2,1-6H3,(H,22,29)(H,23,25)(H,27,28)/p-1/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=39.8314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.6 g/mol  logS: -3.55026  SlogP: 0.7621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143367  Sterimol/B1: 3.33063  Sterimol/B2: 3.441  Sterimol/B3: 7.33354
  Sterimol/B4: 8.59277  Sterimol/L: 18.9964 
 
 Surface and Volume Properties
  Accessible surface: 786.481  Positive charged surface: 513.885  Negative charged surface: 272.596  Volume: 446.75
  Hydrophobic surface: 496.936  Hydrophilic surface: 289.545
 
 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:


MMs02534043
NIH-ZINC04301964