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NCID-ZINC05809320

 MMsINC code: MMs02499176
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-/m0/s1

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Potential Energy
Epot(MMFF94)=159.611 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: 0.190036  Sterimol/B1: 3.97807  Sterimol/B2: 5.29099  Sterimol/B3: 6.9781
  Sterimol/B4: 9.153  Sterimol/L: 17.8136 
 
 Surface and Volume Properties
  Accessible surface: 802.605  Positive charged surface: 345.661  Negative charged surface: 456.944  Volume: 471.25
  Hydrophobic surface: 619.004  Hydrophilic surface: 183.601
 
 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.