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PUBCHEM-ZINC02177508

 MMsINC code: MMs02881481
Type: Neutral
Formula: C21H19ClN4O5S2
SMILES:   Clc1cc(N2C(=O)\C(=C/c3oc(cc3)CN(S(=O)(=O)C)CCC#N)\C(=O)NC2=S
)ccc1C
InChI:   InChI=1/C21H19ClN4O5S2/c1-13-4-5-14(10-18(13)22)26-20(28)17(19(27)24-21(26)32)11-15-6-7-16(31-15)12-25(9-3-8-23)33(2,29)30/h4-7,10-11H,3,9,12H2,1-2H3,(H,24,27,32)/b17-11+

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Potential Energy
Epot(MMFF94)=76.6701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.991 g/mol  logS: -6.69839  SlogP: 3.0144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721357  Sterimol/B1: 3.61278  Sterimol/B2: 5.91117  Sterimol/B3: 6.17821
  Sterimol/B4: 6.44684  Sterimol/L: 19.6708 
 
 Surface and Volume Properties
  Accessible surface: 739.792  Positive charged surface: 366.598  Negative charged surface: 373.194  Volume: 422.375
  Hydrophobic surface: 451.059  Hydrophilic surface: 288.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.