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COMGENEX-ZINC06770749

 MMsINC code: MMs01203755
Type: Ionized
Formula: C17H28N3O4S+
SMILES:   s1ccnc1C[NH2+]CCCN(C(=O)C1OCCC1)C(OC(C)(C)C)=O
InChI:   InChI=1/C17H27N3O4S/c1-17(2,3)24-16(22)20(15(21)13-6-4-10-23-13)9-5-7-18-12-14-19-8-11-25-14/h8,11,13,18H,4-7,9-10,12H2,1-3H3/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=30.1411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.494 g/mol  logS: -2.21157  SlogP: 1.8057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718432  Sterimol/B1: 2.10842  Sterimol/B2: 3.00209  Sterimol/B3: 4.98002
  Sterimol/B4: 9.59768  Sterimol/L: 18.1643 
 
 Surface and Volume Properties
  Accessible surface: 667.609  Positive charged surface: 478.696  Negative charged surface: 188.914  Volume: 360.625
  Hydrophobic surface: 526.566  Hydrophilic surface: 141.043
 
 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:


MMs01203754
COMGENEX-ZINC06770749