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PUBCHEM-ZINC06023382

 MMsINC code: MMs03498548
Type: Neutral
Formula: C28H32N4O4S2
SMILES:   S(CC(=O)Nc1cc(cc(c1)C)C)c1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1-c1cc
ccc1OC
InChI:   InChI=1/C28H32N4O4S2/c1-6-31(7-2)38(34,35)22-12-13-24-23(17-22)30-28(32(24)25-10-8-9-11-26(25)36-5)37-18-27(33)29-21-15-19(3)14-20(4)16-21/h8-17H,6-7,18H2,1-5H3,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.72 g/mol  logS: -8.70822  SlogP: 5.41224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721246  Sterimol/B1: 2.82417  Sterimol/B2: 3.24991  Sterimol/B3: 6.27119
  Sterimol/B4: 11.3918  Sterimol/L: 22.1608 
 
 Surface and Volume Properties
  Accessible surface: 895.256  Positive charged surface: 568.805  Negative charged surface: 326.451  Volume: 516.25
  Hydrophobic surface: 711.336  Hydrophilic surface: 183.92
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.