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PUBCHEM-ZINC06892129

 MMsINC code: MMs03893005
Type: Neutral
Formula: C21H29N3O4S
SMILES:   s1cc(nc1C(OCC)=O)-c1n(CC(C)C)c(C)c(c1)C(=O)NCC1OCCC1
InChI:   InChI=1/C21H29N3O4S/c1-5-27-21(26)20-23-17(12-29-20)18-9-16(14(4)24(18)11-13(2)3)19(25)22-10-15-7-6-8-28-15/h9,12-13,15H,5-8,10-11H2,1-4H3,(H,22,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=91.7638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.546 g/mol  logS: -3.38177  SlogP: 3.92792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358143  Sterimol/B1: 2.55998  Sterimol/B2: 3.16766  Sterimol/B3: 3.57727
  Sterimol/B4: 12.1807  Sterimol/L: 17.982 
 
 Surface and Volume Properties
  Accessible surface: 734.926  Positive charged surface: 491.006  Negative charged surface: 243.921  Volume: 403
  Hydrophobic surface: 557.118  Hydrophilic surface: 177.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.