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ASINEX-ZINC04897573

 MMsINC code: MMs00398153
Type: Neutral
Formula: C20H30N4O2S
SMILES:   S=C(NCC(C)C)N1CCN(CC1)C(=O)C(NC(=O)C)Cc1ccccc1
InChI:   InChI=1/C20H30N4O2S/c1-15(2)14-21-20(27)24-11-9-23(10-12-24)19(26)18(22-16(3)25)13-17-7-5-4-6-8-17/h4-8,15,18H,9-14H2,1-3H3,(H,21,27)(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.552 g/mol  logS: -3.90739  SlogP: 1.40847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304728  Sterimol/B1: 2.57886  Sterimol/B2: 4.05395  Sterimol/B3: 4.79637
  Sterimol/B4: 6.78022  Sterimol/L: 19.6622 
 
 Surface and Volume Properties
  Accessible surface: 687.135  Positive charged surface: 447.534  Negative charged surface: 239.601  Volume: 387.625
  Hydrophobic surface: 525.803  Hydrophilic surface: 161.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.