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ASINEX-ZINC04848413

 MMsINC code: MMs00378797
Type: Neutral
Formula: C17H26N4O5S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCC1OCCC1)CCOC
InChI:   InChI=1/C17H26N4O5S/c1-25-9-7-21(12-15(23)19-11-13-3-2-8-26-13)16(24)5-4-14(22)20-17-18-6-10-27-17/h6,10,13H,2-5,7-9,11-12H2,1H3,(H,19,23)(H,18,20,22)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.484 g/mol  logS: -1.89899  SlogP: 0.632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318774  Sterimol/B1: 2.1541  Sterimol/B2: 2.7431  Sterimol/B3: 3.9412
  Sterimol/B4: 8.84991  Sterimol/L: 21.478 
 
 Surface and Volume Properties
  Accessible surface: 707.684  Positive charged surface: 543.692  Negative charged surface: 163.992  Volume: 365
  Hydrophobic surface: 554.629  Hydrophilic surface: 153.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.