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PUBCHEM-ZINC00698113

 MMsINC code: MMs02730360
Type: Neutral
Formula: C21H32N4O4S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)C(C)C)CC(=O)N1CCOCC1
InChI:   InChI=1/C21H32N4O4S/c1-15(2)25(20(28)16-6-4-3-5-7-16)13-18(26)23-21-22-17(14-30-21)12-19(27)24-8-10-29-11-9-24/h14-16H,3-13H2,1-2H3,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.577 g/mol  logS: -4.17987  SlogP: 2.30017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650477  Sterimol/B1: 2.53766  Sterimol/B2: 2.59556  Sterimol/B3: 6.10759
  Sterimol/B4: 9.02824  Sterimol/L: 18.3261 
 
 Surface and Volume Properties
  Accessible surface: 724.493  Positive charged surface: 544.075  Negative charged surface: 180.418  Volume: 415
  Hydrophobic surface: 581.648  Hydrophilic surface: 142.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.