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NCID-ZINC01761411

 MMsINC code: MMs02367488
Type: Neutral
Formula: C12H21N3O3S
SMILES:   S1CC(N(C=O)C1(C)C)C(=O)NC(C(C)C)C(=O)N
InChI:   InChI=1/C12H21N3O3S/c1-7(2)9(10(13)17)14-11(18)8-5-19-12(3,4)15(8)6-16/h6-9H,5H2,1-4H3,(H2,13,17)(H,14,18)/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.384 g/mol  logS: -2.58638  SlogP: -0.0776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129201  Sterimol/B1: 2.45765  Sterimol/B2: 2.45825  Sterimol/B3: 4.85242
  Sterimol/B4: 5.75419  Sterimol/L: 13.333 
 
 Surface and Volume Properties
  Accessible surface: 494.814  Positive charged surface: 319.371  Negative charged surface: 175.443  Volume: 267
  Hydrophobic surface: 230.813  Hydrophilic surface: 264.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.