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NCID-ZINC05809322

 MMsINC code: MMs02499178
Type: Neutral
Formula: C26H19ClN4O5S2
SMILES:   Clc1cc(C)c(N2C(=O)C(=O)C(\C(=N\NS(=O)(=O)c3ccc(cc3)C)\C2=O)c
2sc3c(n2)cccc3)cc1
InChI:   InChI=1/C26H19ClN4O5S2/c1-14-7-10-17(11-8-14)38(35,36)30-29-22-21(24-28-18-5-3-4-6-20(18)37-24)23(32)26(34)31(25(22)33)19-12-9-16(27)13-15(19)2/h3-13,21,30H,1-2H3/b29-22-/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=161.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.046 g/mol  logS: -8.39102  SlogP: 4.12714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105044  Sterimol/B1: 3.96697  Sterimol/B2: 6.30827  Sterimol/B3: 7.22171
  Sterimol/B4: 9.38109  Sterimol/L: 17.469 
 
 Surface and Volume Properties
  Accessible surface: 809.65  Positive charged surface: 346.147  Negative charged surface: 463.503  Volume: 470.375
  Hydrophobic surface: 623.706  Hydrophilic surface: 185.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.