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NIH-ZINC04034820

MMsINC code: MMs02527510

Type: Neutral
Formula: C22H36N4O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCN(Cc1ccccc1)C(C)C)N1CCOCC1
InChI:   InChI=1/C22H36N4O4S/c1-19(2)24(18-20-6-4-3-5-7-20)13-10-23-22(27)21-8-11-25(12-9-21)31(28,29)26-14-16-30-17-15-26/h3-7,19,21H,8-18H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.6662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.62 g/mol  logS: -2.34057  SlogP: 1.5686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036805  Sterimol/B1: 2.59198  Sterimol/B2: 3.09564  Sterimol/B3: 4.88653
  Sterimol/B4: 6.91225  Sterimol/L: 22.6521 
 
 Surface and Volume Properties
  Accessible surface: 757.666  Positive charged surface: 546.543  Negative charged surface: 211.123  Volume: 436.625
  Hydrophobic surface: 611.426  Hydrophilic surface: 146.24
 
 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: 0

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Ions/Tautomers related molecules


MMs02527511
NIH-ZINC04034820