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CHEMBRIDGE-ZINC00958572

 MMsINC code: MMs00648853
Type: Neutral
Formula: C20H18ClN5O2S
SMILES:   Clc1ccccc1CSc1nc2n(n1)C(C(C(=O)N)=C(N2)C)c1cc(O)ccc1
InChI:   InChI=1/C20H18ClN5O2S/c1-11-16(18(22)28)17(12-6-4-7-14(27)9-12)26-19(23-11)24-20(25-26)29-10-13-5-2-3-8-15(13)21/h2-9,17,27H,10H2,1H3,(H2,22,28)(H,23,24,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=66.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.916 g/mol  logS: -6.82259  SlogP: 4.0655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684741  Sterimol/B1: 2.27213  Sterimol/B2: 3.46053  Sterimol/B3: 4.75576
  Sterimol/B4: 9.64027  Sterimol/L: 18.149 
 
 Surface and Volume Properties
  Accessible surface: 672.948  Positive charged surface: 356.534  Negative charged surface: 316.414  Volume: 373
  Hydrophobic surface: 437.39  Hydrophilic surface: 235.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.