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PUBCHEM-ZINC02860885

 MMsINC code: MMs02943981
Type: Neutral
Formula: C21H21ClFN5O2S
SMILES:   Clc1ccc(cc1)C(=O)NCCc1nnc(SCC(=O)Nc2cc(F)ccc2C)n1C
InChI:   InChI=1/C21H21ClFN5O2S/c1-13-3-8-16(23)11-17(13)25-19(29)12-31-21-27-26-18(28(21)2)9-10-24-20(30)14-4-6-15(22)7-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,24,30)(H,25,29)

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Potential Energy
Epot(MMFF94)=82.5057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.949 g/mol  logS: -6.49402  SlogP: 3.97849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262647  Sterimol/B1: 1.969  Sterimol/B2: 3.49745  Sterimol/B3: 4.94718
  Sterimol/B4: 7.09471  Sterimol/L: 25.8678 
 
 Surface and Volume Properties
  Accessible surface: 760.4  Positive charged surface: 407.814  Negative charged surface: 352.585  Volume: 407.75
  Hydrophobic surface: 607.787  Hydrophilic surface: 152.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.