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PUBCHEM-ZINC06430178

MMsINC code: MMs03726904

Type: Neutral
Formula: C23H18Cl2N4O3S
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)NC(=S)Nc1ccc(cc1C)-c1oc2cccnc2n1)C
InChI:   InChI=1/C23H18Cl2N4O3S/c1-12-10-14(22-28-20-19(32-22)4-3-9-26-20)5-7-17(12)27-23(33)29-21(30)13(2)31-18-8-6-15(24)11-16(18)25/h3-11,13H,1-2H3,(H2,27,29,30,33)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=181.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.394 g/mol  logS: -10.6186  SlogP: 5.78552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212081  Sterimol/B1: 2.16076  Sterimol/B2: 3.03163  Sterimol/B3: 4.44172
  Sterimol/B4: 8.80883  Sterimol/L: 25.326 
 
 Surface and Volume Properties
  Accessible surface: 769.726  Positive charged surface: 380.465  Negative charged surface: 389.261  Volume: 426.75
  Hydrophobic surface: 588.64  Hydrophilic surface: 181.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.