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CHEMBRIDGE-ZINC01067528

 MMsINC code: MMs00657362
Type: Neutral
Formula: C23H22N4O4S
SMILES:   s1cccc1C(=O)c1ccc(N2CCN(CC2)C2CC(=O)N(C2=O)c2noc(c2)C)cc1
InChI:   InChI=1/C23H22N4O4S/c1-15-13-20(24-31-15)27-21(28)14-18(23(27)30)26-10-8-25(9-11-26)17-6-4-16(5-7-17)22(29)19-3-2-12-32-19/h2-7,12-13,18H,8-11,14H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=191.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.519 g/mol  logS: -4.81801  SlogP: 2.72962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339117  Sterimol/B1: 2.45333  Sterimol/B2: 3.58136  Sterimol/B3: 3.95844
  Sterimol/B4: 7.12065  Sterimol/L: 22.8118 
 
 Surface and Volume Properties
  Accessible surface: 697.786  Positive charged surface: 382.085  Negative charged surface: 315.701  Volume: 399.75
  Hydrophobic surface: 558.536  Hydrophilic surface: 139.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.