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CHEMSTAR-ZINC04122516

MMsINC code: MMs01107160

Type: Neutral
Formula: C21H14Cl2N4O2S
SMILES:   Clc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(cc1C)-c1oc2cccnc2n1
InChI:   InChI=1/C21H14Cl2N4O2S/c1-11-9-12(20-26-18-17(29-20)3-2-8-24-18)4-7-16(11)25-21(30)27-19(28)14-10-13(22)5-6-15(14)23/h2-10H,1H3,(H2,25,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=153.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.341 g/mol  logS: -10.2146  SlogP: 5.63182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129852  Sterimol/B1: 2.14304  Sterimol/B2: 2.95434  Sterimol/B3: 3.9878
  Sterimol/B4: 8.13972  Sterimol/L: 22.1938 
 
 Surface and Volume Properties
  Accessible surface: 689.256  Positive charged surface: 330.21  Negative charged surface: 359.046  Volume: 382.5
  Hydrophobic surface: 538.844  Hydrophilic surface: 150.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.