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CHEMSTAR-ZINC04142036

 MMsINC code: MMs01108506
Type: Neutral
Formula: C19H15ClN2OS2
SMILES:   Clc1c2c(sc1C(=O)Nc1sc3CC(CCc3c1C#N)C)cccc2
InChI:   InChI=1/C19H15ClN2OS2/c1-10-6-7-11-13(9-21)19(25-15(11)8-10)22-18(23)17-16(20)12-4-2-3-5-14(12)24-17/h2-5,10H,6-8H2,1H3,(H,22,23)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=70.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.927 g/mol  logS: -7.66248  SlogP: 5.86492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00895959  Sterimol/B1: 2.80283  Sterimol/B2: 3.09696  Sterimol/B3: 3.62746
  Sterimol/B4: 7.01318  Sterimol/L: 19.2927 
 
 Surface and Volume Properties
  Accessible surface: 605.209  Positive charged surface: 309.803  Negative charged surface: 290.511  Volume: 340.375
  Hydrophobic surface: 491.657  Hydrophilic surface: 113.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.