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PUBCHEM-ZINC04734113

 MMsINC code: MMs03164001
Type: Neutral
Formula: C12H19N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(C)C)CC
InChI:   InChI=1/C12H19N3O2S/c1-4-15(11(17)7-9(2)3)8-10(16)14-12-13-5-6-18-12/h5-6,9H,4,7-8H2,1-3H3,(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.369 g/mol  logS: -2.6917  SlogP: 1.9762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748824  Sterimol/B1: 2.13417  Sterimol/B2: 2.92256  Sterimol/B3: 3.87021
  Sterimol/B4: 8.07003  Sterimol/L: 15.4971 
 
 Surface and Volume Properties
  Accessible surface: 513.007  Positive charged surface: 347.144  Negative charged surface: 165.863  Volume: 260.375
  Hydrophobic surface: 361.209  Hydrophilic surface: 151.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.