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CHEMDIV-ZINC06810771

 MMsINC code: MMs01038457
Type: Ionized
Formula: C11H15N2O3S-
SMILES:   s1ccnc1NC(=O)CCC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C11H16N2O3S/c1-7(2)8(10(15)16)3-4-9(14)13-11-12-5-6-17-11/h5-8H,3-4H2,1-2H3,(H,15,16)(H,12,13,14)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.318 g/mol  logS: -2.51245  SlogP: 0.8839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336304  Sterimol/B1: 2.65815  Sterimol/B2: 3.79154  Sterimol/B3: 4.19749
  Sterimol/B4: 4.26963  Sterimol/L: 15.7766 
 
 Surface and Volume Properties
  Accessible surface: 481.106  Positive charged surface: 280.753  Negative charged surface: 200.353  Volume: 235.625
  Hydrophobic surface: 296.248  Hydrophilic surface: 184.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01038456
CHEMDIV-ZINC06810771