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ASINEX-ZINC00678577

 MMsINC code: MMs00148570
Type: Neutral
Formula: C21H28N4O4S
SMILES:   S(C(CC)C)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccc(cc1)CC
InChI:   InChI=1/C21H28N4O4S/c1-5-13(3)30-21-22-18-17(19(27)23-20(28)24(18)4)25(21)11-15(26)12-29-16-9-7-14(6-2)8-10-16/h7-10,13,15,26H,5-6,11-12H2,1-4H3,(H,23,27,28)/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.545 g/mol  logS: -5.90497  SlogP: 3.34197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454813  Sterimol/B1: 3.3267  Sterimol/B2: 4.45571  Sterimol/B3: 5.96914
  Sterimol/B4: 7.63748  Sterimol/L: 19.6153 
 
 Surface and Volume Properties
  Accessible surface: 727.856  Positive charged surface: 501.554  Negative charged surface: 226.302  Volume: 407.25
  Hydrophobic surface: 492.765  Hydrophilic surface: 235.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.