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ENAMINE-ZINC06653000

 MMsINC code: MMs01693367
Type: Tautomer
Formula: C20H22N4S
SMILES:   S=C(Nc1cc(cc(c1)C)C)NC(C)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C20H22N4S/c1-14-10-15(2)12-18(11-14)23-20(25)22-16(3)17-4-6-19(7-5-17)24-9-8-21-13-24/h4-13,16H,1-3H3,(H2,22,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.49 g/mol  logS: -6.00987  SlogP: 4.63224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391351  Sterimol/B1: 2.81251  Sterimol/B2: 3.05087  Sterimol/B3: 3.74721
  Sterimol/B4: 7.13044  Sterimol/L: 19.0734 
 
 Surface and Volume Properties
  Accessible surface: 636.343  Positive charged surface: 385.535  Negative charged surface: 250.809  Volume: 351.375
  Hydrophobic surface: 505.604  Hydrophilic surface: 130.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01693366
ENAMINE-ZINC06653000