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NCID-ZINC05823184

 MMsINC code: MMs02502955
Type: Neutral
Formula: C20H22Cl2N2O4S4
SMILES:   ClCC1c2c(N(S(=O)(=O)C)C1)cc(SSc1cc3N(S(=O)(=O)C)CC(c3cc1)CCl
)cc2
InChI:   InChI=1/C20H22Cl2N2O4S4/c1-31(25,26)23-11-13(9-21)17-5-3-15(7-19(17)23)29-30-16-4-6-18-14(10-22)12-24(20(18)8-16)32(2,27)28/h3-8,13-14H,9-12H2,1-2H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=101.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.576 g/mol  logS: -6.80848  SlogP: 4.69  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0816311  Sterimol/B1: 3.93215  Sterimol/B2: 4.56478  Sterimol/B3: 5.16326
  Sterimol/B4: 7.64192  Sterimol/L: 18.2401 
 
 Surface and Volume Properties
  Accessible surface: 748.473  Positive charged surface: 345.297  Negative charged surface: 403.177  Volume: 442.75
  Hydrophobic surface: 509.065  Hydrophilic surface: 239.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.