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IBS-ZINC02274687

MMsINC code: MMs01821373

Type: Ionized
Formula: C12H21N2O4S-
SMILES:   S(CCC(NC(=O)CNC(=O)C(C)(C)C)C(=O)[O-])C
InChI:   InChI=1/C12H22N2O4S/c1-12(2,3)11(18)13-7-9(15)14-8(10(16)17)5-6-19-4/h8H,5-7H2,1-4H3,(H,13,18)(H,14,15)(H,16,17)/p-1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.2061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.376 g/mol  logS: -1.99829  SlogP: -0.8635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699363  Sterimol/B1: 2.6051  Sterimol/B2: 4.22201  Sterimol/B3: 5.34527
  Sterimol/B4: 6.17701  Sterimol/L: 14.4482 
 
 Surface and Volume Properties
  Accessible surface: 558.918  Positive charged surface: 337.208  Negative charged surface: 221.71  Volume: 277.125
  Hydrophobic surface: 317.395  Hydrophilic surface: 241.523
 
 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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MMs01821372
IBS-ZINC02274687