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IFLAB-ZINC04392642

 MMsINC code: MMs02051520
Type: Neutral
Formula: C20H24N4O3S
SMILES:   s1c(nc(C)c1CCNC(=O)C(=O)N1CCN(CC1)C(=O)C)-c1ccccc1
InChI:   InChI=1/C20H24N4O3S/c1-14-17(28-19(22-14)16-6-4-3-5-7-16)8-9-21-18(26)20(27)24-12-10-23(11-13-24)15(2)25/h3-7H,8-13H2,1-2H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -3.90344  SlogP: 1.46789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513299  Sterimol/B1: 2.30334  Sterimol/B2: 2.78299  Sterimol/B3: 6.20637
  Sterimol/B4: 6.53144  Sterimol/L: 21.7778 
 
 Surface and Volume Properties
  Accessible surface: 689.833  Positive charged surface: 447.685  Negative charged surface: 242.148  Volume: 374.375
  Hydrophobic surface: 559.627  Hydrophilic surface: 130.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.