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NIH-ZINC06577971

 MMsINC code: MMs02542304
Type: Neutral
Formula: C24H32N4O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC2N(CCN3CCOCC3)C(=O)c3c2cccc3)cc1
InChI:   InChI=1/C24H32N4O4S/c1-3-27(4-2)33(30,31)20-11-9-19(10-12-20)25-23-21-7-5-6-8-22(21)24(29)28(23)14-13-26-15-17-32-18-16-26/h5-12,23,25H,3-4,13-18H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.61 g/mol  logS: -3.7763  SlogP: 2.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104593  Sterimol/B1: 2.61372  Sterimol/B2: 5.94542  Sterimol/B3: 6.93733
  Sterimol/B4: 8.04809  Sterimol/L: 15.9937 
 
 Surface and Volume Properties
  Accessible surface: 750.636  Positive charged surface: 512.15  Negative charged surface: 238.487  Volume: 450.375
  Hydrophobic surface: 592.485  Hydrophilic surface: 158.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02542305
NIH-ZINC06577971