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IBS-ZINC02241806

 MMsINC code: MMs01813593
Type: Neutral
Formula: C10H17N3O3S
SMILES:   S=C(NCC)N1CCNC(=O)C1CC(OC)=O
InChI:   InChI=1/C10H17N3O3S/c1-3-11-10(17)13-5-4-12-9(15)7(13)6-8(14)16-2/h7H,3-6H2,1-2H3,(H,11,17)(H,12,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=59.9529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.33 g/mol  logS: -1.89063  SlogP: -0.7557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.206245  Sterimol/B1: 2.58335  Sterimol/B2: 3.54184  Sterimol/B3: 5.28245
  Sterimol/B4: 7.64978  Sterimol/L: 11.4275 
 
 Surface and Volume Properties
  Accessible surface: 462.292  Positive charged surface: 335.304  Negative charged surface: 126.988  Volume: 235.125
  Hydrophobic surface: 287.642  Hydrophilic surface: 174.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.