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ANALYTICONDISCOVERY-ZINC03841707

 MMsINC code: MMs00028439
Type: Neutral
Formula: C15H25N3O4S
SMILES:   S=C(NC1CCCCC1)NC1C2OCC(OCC(=O)N)C2OC1
InChI:   InChI=1/C15H25N3O4S/c16-12(19)8-20-11-7-22-13-10(6-21-14(11)13)18-15(23)17-9-4-2-1-3-5-9/h9-11,13-14H,1-8H2,(H2,16,19)(H2,17,18,23)/t10-,11+,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=90.4824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.448 g/mol  logS: -3.29627  SlogP: -0.1801  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0302587  Sterimol/B1: 3.17192  Sterimol/B2: 3.46814  Sterimol/B3: 4.14782
  Sterimol/B4: 4.30905  Sterimol/L: 20.1371 
 
 Surface and Volume Properties
  Accessible surface: 607.115  Positive charged surface: 460.439  Negative charged surface: 146.676  Volume: 319.375
  Hydrophobic surface: 383.756  Hydrophilic surface: 223.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00028440
ANALYTICONDISCOVERY-ZINC03841707