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ASINEX-ZINC04400397

 MMsINC code: MMs00332993
Type: Neutral
Formula: C19H28N4O5S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC1OCCC1)CC(=O)NCC1OCCC1
InChI:   InChI=1/C19H28N4O5S/c24-16(22-19-20-7-10-29-19)5-6-18(26)23(12-15-4-2-9-28-15)13-17(25)21-11-14-3-1-8-27-14/h7,10,14-15H,1-6,8-9,11-13H2,(H,21,25)(H,20,22,24)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=76.7376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.522 g/mol  logS: -2.45137  SlogP: 1.1646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418628  Sterimol/B1: 2.28912  Sterimol/B2: 4.03666  Sterimol/B3: 4.36355
  Sterimol/B4: 8.85839  Sterimol/L: 21.6129 
 
 Surface and Volume Properties
  Accessible surface: 734.887  Positive charged surface: 545.087  Negative charged surface: 189.8  Volume: 391
  Hydrophobic surface: 589.556  Hydrophilic surface: 145.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.