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ASINEX-ZINC04388969

 MMsINC code: MMs00332477
Type: Neutral
Formula: C19H30N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC1OCCC1)CC(=O)NC(CC)(C)C
InChI:   InChI=1/C19H30N4O4S/c1-4-19(2,3)22-16(25)13-23(12-14-6-5-10-27-14)17(26)8-7-15(24)21-18-20-9-11-28-18/h9,11,14H,4-8,10,12-13H2,1-3H3,(H,22,25)(H,20,21,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=82.7039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.539 g/mol  logS: -2.93975  SlogP: 2.1742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564245  Sterimol/B1: 2.59989  Sterimol/B2: 3.31405  Sterimol/B3: 3.9095
  Sterimol/B4: 9.91493  Sterimol/L: 20.3657 
 
 Surface and Volume Properties
  Accessible surface: 711.745  Positive charged surface: 510.143  Negative charged surface: 201.602  Volume: 389.5
  Hydrophobic surface: 527.888  Hydrophilic surface: 183.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.