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PUBCHEM-ZINC02849481

 MMsINC code: MMs02937477
Type: Neutral
Formula: C23H25ClFN5O2S
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2CC)C(NC(=O)c2ccccc2)C(C)C)ccc1F
InChI:   InChI=1/C23H25ClFN5O2S/c1-4-30-21(20(14(2)3)27-22(32)15-8-6-5-7-9-15)28-29-23(30)33-13-19(31)26-16-10-11-18(25)17(24)12-16/h5-12,14,20H,4,13H2,1-3H3,(H,26,31)(H,27,32)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=93.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.003 g/mol  logS: -7.33004  SlogP: 5.3103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381064  Sterimol/B1: 2.16176  Sterimol/B2: 2.72924  Sterimol/B3: 4.92798
  Sterimol/B4: 9.8308  Sterimol/L: 22.5403 
 
 Surface and Volume Properties
  Accessible surface: 774.367  Positive charged surface: 404.441  Negative charged surface: 369.926  Volume: 439.625
  Hydrophobic surface: 590.342  Hydrophilic surface: 184.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.