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PUBCHEM-ZINC05116690

 MMsINC code: MMs03204391
Type: Neutral
Formula: C20H32N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCC1CCCC1)CCN1CCOCC1)C
InChI:   InChI=1/C20H32N4O3S/c1-16-15-28-20(21-16)22-18(25)14-24(9-8-23-10-12-27-13-11-23)19(26)7-6-17-4-2-3-5-17/h15,17H,2-14H2,1H3,(H,21,22,25)

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Potential Energy
Epot(MMFF94)=90.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.567 g/mol  logS: -4.31087  SlogP: 2.52122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614836  Sterimol/B1: 3.77392  Sterimol/B2: 3.90415  Sterimol/B3: 4.36264
  Sterimol/B4: 9.43515  Sterimol/L: 19.0015 
 
 Surface and Volume Properties
  Accessible surface: 729.54  Positive charged surface: 548.236  Negative charged surface: 181.304  Volume: 399.75
  Hydrophobic surface: 617.672  Hydrophilic surface: 111.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03204392
PUBCHEM-ZINC05116690