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PUBCHEM-ZINC00961315

 MMsINC code: MMs02744774
Type: Neutral
Formula: C23H37N3O4S2
SMILES:   s1cc(nc1CN(S(=O)(=O)CC12CCC(CC1=O)C2(C)C)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C23H37N3O4S2/c1-15(2)10-24-21(28)18-13-31-20(25-18)12-26(11-16(3)4)32(29,30)14-23-8-7-17(9-19(23)27)22(23,5)6/h13,15-17H,7-12,14H2,1-6H3,(H,24,28)/t17-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=87.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.698 g/mol  logS: -3.872  SlogP: 3.9785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1414  Sterimol/B1: 2.2713  Sterimol/B2: 3.70932  Sterimol/B3: 6.28945
  Sterimol/B4: 8.87129  Sterimol/L: 17.0373 
 
 Surface and Volume Properties
  Accessible surface: 698.122  Positive charged surface: 440.295  Negative charged surface: 257.826  Volume: 460.25
  Hydrophobic surface: 505.118  Hydrophilic surface: 193.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.