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COMGENEX-ZINC04345726

 MMsINC code: MMs01131351
Type: Neutral
Formula: C21H37N3O2S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)CCCC)C(=O)NCCCC
InChI:   InChI=1/C21H37N3O2S/c1-5-9-12-17(8-4)21(26)24(14-11-7-3)15-19-23-18(16-27-19)20(25)22-13-10-6-2/h16-17H,5-15H2,1-4H3,(H,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=32.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.612 g/mol  logS: -4.9857  SlogP: 5.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199476  Sterimol/B1: 2.11875  Sterimol/B2: 2.95658  Sterimol/B3: 9.07484
  Sterimol/B4: 9.20981  Sterimol/L: 17.7936 
 
 Surface and Volume Properties
  Accessible surface: 762.934  Positive charged surface: 541.477  Negative charged surface: 221.456  Volume: 419
  Hydrophobic surface: 602.989  Hydrophilic surface: 159.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.