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COMGENEX-ZINC06770680

 MMsINC code: MMs01203714
Type: Ionized
Formula: C17H26N3O5S+
SMILES:   s1ccnc1C[NH2+]CCCN(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/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=12.2843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.477 g/mol  logS: -2.15725  SlogP: 1.3323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917181  Sterimol/B1: 2.15516  Sterimol/B2: 3.81737  Sterimol/B3: 4.2889
  Sterimol/B4: 9.90324  Sterimol/L: 18.3215 
 
 Surface and Volume Properties
  Accessible surface: 657.459  Positive charged surface: 430.917  Negative charged surface: 226.542  Volume: 359
  Hydrophobic surface: 454.626  Hydrophilic surface: 202.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01203713
COMGENEX-ZINC06770680