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NCID-ZINC05732681

 MMsINC code: MMs02491659
Type: Neutral
Formula: C27H29N5O6S2
SMILES:   S(=O)(=O)(N)c1ccc(Nc2c3c(nc4c2cccc4)c(ccc3)C(=O)N2CCN(CC2)CC
OS(=O)(=O)C)cc1
InChI:   InChI=1/C27H29N5O6S2/c1-39(34,35)38-18-17-31-13-15-32(16-14-31)27(33)23-7-4-6-22-25(21-5-2-3-8-24(21)30-26(22)23)29-19-9-11-20(12-10-19)40(28,36)37/h2-12H,13-18H2,1H3,(H,29,30)(H2,28,36,37)

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Potential Energy
Epot(MMFF94)=152.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 583.69 g/mol  logS: -6.11963  SlogP: 2.513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585764  Sterimol/B1: 2.36946  Sterimol/B2: 3.55219  Sterimol/B3: 5.20019
  Sterimol/B4: 10.0341  Sterimol/L: 23.1513 
 
 Surface and Volume Properties
  Accessible surface: 853.672  Positive charged surface: 497.25  Negative charged surface: 350.736  Volume: 506.125
  Hydrophobic surface: 578.313  Hydrophilic surface: 275.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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


MMs02491660
NCID-ZINC05732681