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CHEMDIV-ZINC06749431

 MMsINC code: MMs01012131
Type: Neutral
Formula: C20H26N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NC2CCC(CC2)C)cc1C
InChI:   InChI=1/C20H26N4O2S/c1-4-18-22-23(11-19(25)21-14-7-5-12(2)6-8-14)20(26)16-10-17-15(24(16)18)9-13(3)27-17/h9-10,12,14H,4-8,11H2,1-3H3,(H,21,25)/t12-,14-

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Potential Energy
Epot(MMFF94)=77.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.52 g/mol  logS: -4.80869  SlogP: 3.73352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715159  Sterimol/B1: 2.47308  Sterimol/B2: 2.84113  Sterimol/B3: 5.62391
  Sterimol/B4: 8.15336  Sterimol/L: 20.2387 
 
 Surface and Volume Properties
  Accessible surface: 670.867  Positive charged surface: 437.48  Negative charged surface: 233.388  Volume: 370.375
  Hydrophobic surface: 535.853  Hydrophilic surface: 135.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.