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CHEMDIV-ZINC02911167

 MMsINC code: MMs00889484
Type: Neutral
Formula: C20H14ClFN4O2S
SMILES:   Clc1ccc(nc1)NC(=O)c1sc2N=CN(Cc3cc(F)ccc3)C(=O)c2c1C
InChI:   InChI=1/C20H14ClFN4O2S/c1-11-16-19(29-17(11)18(27)25-15-6-5-13(21)8-23-15)24-10-26(20(16)28)9-12-3-2-4-14(22)7-12/h2-8,10H,9H2,1H3,(H,23,25,27)

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Potential Energy
Epot(MMFF94)=64.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.875 g/mol  logS: -6.08042  SlogP: 5.07852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484825  Sterimol/B1: 2.69586  Sterimol/B2: 2.73704  Sterimol/B3: 5.26493
  Sterimol/B4: 6.17397  Sterimol/L: 20.2688 
 
 Surface and Volume Properties
  Accessible surface: 649.653  Positive charged surface: 325.879  Negative charged surface: 323.774  Volume: 359.5
  Hydrophobic surface: 537.64  Hydrophilic surface: 112.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.