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CHEMDIV-ZINC05183354

 MMsINC code: MMs00994487
Type: Neutral
Formula: C20H22N4O3S
SMILES:   s1c2CCCCc2c2c1N=NN(C(C(=O)Nc1ccc(OCC)cc1)C)C2=O
InChI:   InChI=1/C20H22N4O3S/c1-3-27-14-10-8-13(9-11-14)21-18(25)12(2)24-20(26)17-15-6-4-5-7-16(15)28-19(17)22-23-24/h8-12H,3-7H2,1-2H3,(H,21,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=96.1864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -5.50977  SlogP: 4.50724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407228  Sterimol/B1: 2.19638  Sterimol/B2: 4.13614  Sterimol/B3: 4.71783
  Sterimol/B4: 7.31866  Sterimol/L: 21.2846 
 
 Surface and Volume Properties
  Accessible surface: 668.957  Positive charged surface: 417.194  Negative charged surface: 251.763  Volume: 364.5
  Hydrophobic surface: 561.864  Hydrophilic surface: 107.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.