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COMGENEX-ZINC06770752

 MMsINC code: MMs01203756
Type: Neutral
Formula: C17H27N3O4S
SMILES:   s1ccnc1CNCCCN(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/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=84.4195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.486 g/mol  logS: -2.23596  SlogP: 2.8319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766521  Sterimol/B1: 2.47488  Sterimol/B2: 2.94952  Sterimol/B3: 4.76227
  Sterimol/B4: 8.04526  Sterimol/L: 17.7409 
 
 Surface and Volume Properties
  Accessible surface: 639.651  Positive charged surface: 443.223  Negative charged surface: 196.428  Volume: 351.875
  Hydrophobic surface: 496.665  Hydrophilic surface: 142.986
 
 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


MMs01203757
COMGENEX-ZINC06770752