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COMGENEX-ZINC06770680

 MMsINC code: MMs01203713
Type: Neutral
Formula: C17H25N3O5S
SMILES:   s1ccnc1CNCCCN(C(=O)C1OC(=O)CC1)C(OC(C)(C)C)=O
InChI:   InChI=1/C17H25N3O5S/c1-17(2,3)25-16(23)20(15(22)12-5-6-14(21)24-12)9-4-7-18-11-13-19-8-10-26-13/h8,10,12,18H,4-7,9,11H2,1-3H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=74.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.469 g/mol  logS: -2.18164  SlogP: 2.3585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112047  Sterimol/B1: 2.28366  Sterimol/B2: 3.64605  Sterimol/B3: 4.91612
  Sterimol/B4: 9.4514  Sterimol/L: 17.0046 
 
 Surface and Volume Properties
  Accessible surface: 641.74  Positive charged surface: 407.183  Negative charged surface: 234.557  Volume: 352.375
  Hydrophobic surface: 439.899  Hydrophilic surface: 201.841
 
 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


MMs01203714
COMGENEX-ZINC06770680