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IFLAB-ZINC02722473

 MMsINC code: MMs02002148
Type: Neutral
Formula: C20H23FN4S
SMILES:   S=C(N(Cc1ccncc1)CCc1c2cc(F)ccc2[nH]c1C)NCC
InChI:   InChI=1/C20H23FN4S/c1-3-23-20(26)25(13-15-6-9-22-10-7-15)11-8-17-14(2)24-19-5-4-16(21)12-18(17)19/h4-7,9-10,12,24H,3,8,11,13H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.496 g/mol  logS: -4.51653  SlogP: 4.21589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072098  Sterimol/B1: 2.56373  Sterimol/B2: 3.60296  Sterimol/B3: 4.21615
  Sterimol/B4: 8.10722  Sterimol/L: 16.0867 
 
 Surface and Volume Properties
  Accessible surface: 620.003  Positive charged surface: 391.049  Negative charged surface: 224.526  Volume: 362.5
  Hydrophobic surface: 503.19  Hydrophilic surface: 116.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.