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CHEMSTAR-ZINC04121950

 MMsINC code: MMs01106899
Type: Neutral
Formula: C23H20ClFN4O2S2
SMILES:   Clc1cc(NC(=S)NC(=O)c2cc(F)ccc2)ccc1N1CCN(CC1)C(=O)c1sccc1
InChI:   InChI=1/C23H20ClFN4O2S2/c24-18-14-17(26-23(32)27-21(30)15-3-1-4-16(25)13-15)6-7-19(18)28-8-10-29(11-9-28)22(31)20-5-2-12-33-20/h1-7,12-14H,8-11H2,(H2,26,27,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=248.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.022 g/mol  logS: -7.56503  SlogP: 4.6298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360422  Sterimol/B1: 2.56637  Sterimol/B2: 4.02548  Sterimol/B3: 4.42804
  Sterimol/B4: 6.92227  Sterimol/L: 23.9046 
 
 Surface and Volume Properties
  Accessible surface: 752.12  Positive charged surface: 374.08  Negative charged surface: 378.04  Volume: 426.125
  Hydrophobic surface: 599.574  Hydrophilic surface: 152.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.