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PUBCHEM-ZINC06201895

 MMsINC code: MMs03609439
Type: Neutral
Formula: C20H34N4O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)CCN1CCOCC1
InChI:   InChI=1/C20H34N4O3S/c1-16(14-20(2,3)4)13-18(26)24(7-6-23-8-10-27-11-9-23)15-17(25)22-19-21-5-12-28-19/h5,12,16H,6-11,13-15H2,1-4H3,(H,21,22,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=131.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.583 g/mol  logS: -4.61474  SlogP: 2.7048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133604  Sterimol/B1: 2.07172  Sterimol/B2: 5.57906  Sterimol/B3: 5.90656
  Sterimol/B4: 9.43898  Sterimol/L: 17.0339 
 
 Surface and Volume Properties
  Accessible surface: 708.013  Positive charged surface: 524.483  Negative charged surface: 183.53  Volume: 403.625
  Hydrophobic surface: 539.657  Hydrophilic surface: 168.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03609440
PUBCHEM-ZINC06201895