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IBS-ZINC02420937

 MMsINC code: MMs01858431
Type: Neutral
Formula: C12H23N3O4S
SMILES:   S(CCC(NC(=O)NCCN1CCOCC1)C(O)=O)C
InChI:   InChI=1/C12H23N3O4S/c1-20-9-2-10(11(16)17)14-12(18)13-3-4-15-5-7-19-8-6-15/h10H,2-9H2,1H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=33.1027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.399 g/mol  logS: -0.98319  SlogP: -0.1759  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0367005  Sterimol/B1: 2.06695  Sterimol/B2: 2.98625  Sterimol/B3: 3.46247
  Sterimol/B4: 9.0775  Sterimol/L: 16.6929 
 
 Surface and Volume Properties
  Accessible surface: 579.63  Positive charged surface: 428.921  Negative charged surface: 150.709  Volume: 285.375
  Hydrophobic surface: 382.851  Hydrophilic surface: 196.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.