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CHEMBRIDGE-ZINC04681850

 MMsINC code: MMs00776455
Type: Ionized
Formula: C16H20NO4S-
SMILES:   s1c(ccc1C(=O)NC(CC(C)C)C(=O)[O-])C#CC(O)(C)C
InChI:   InChI=1/C16H21NO4S/c1-10(2)9-12(15(19)20)17-14(18)13-6-5-11(22-13)7-8-16(3,4)21/h5-6,10,12,21H,9H2,1-4H3,(H,17,18)(H,19,20)/p-1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=29.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.405 g/mol  logS: -4.65999  SlogP: 0.764908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656153  Sterimol/B1: 3.76892  Sterimol/B2: 3.80021  Sterimol/B3: 4.48733
  Sterimol/B4: 5.82791  Sterimol/L: 17.4982 
 
 Surface and Volume Properties
  Accessible surface: 606.551  Positive charged surface: 338.261  Negative charged surface: 268.29  Volume: 308.5
  Hydrophobic surface: 382.993  Hydrophilic surface: 223.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00776454
CHEMBRIDGE-ZINC04681850