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PUBCHEM-ZINC06162113

 MMsINC code: MMs03573587
Type: Neutral
Formula: C21H28N4O4S
SMILES:   S(CCCC)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccc(cc1)CC
InChI:   InChI=1/C21H28N4O4S/c1-4-6-11-30-21-22-18-17(19(27)23-20(28)24(18)3)25(21)12-15(26)13-29-16-9-7-14(5-2)8-10-16/h7-10,15,26H,4-6,11-13H2,1-3H3,(H,23,27,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.545 g/mol  logS: -6.09298  SlogP: 3.34357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338472  Sterimol/B1: 2.01476  Sterimol/B2: 3.47123  Sterimol/B3: 4.10569
  Sterimol/B4: 12.4894  Sterimol/L: 20.6196 
 
 Surface and Volume Properties
  Accessible surface: 755.612  Positive charged surface: 528.515  Negative charged surface: 227.098  Volume: 408
  Hydrophobic surface: 519.482  Hydrophilic surface: 236.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.