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NCID-ZINC05518602

 MMsINC code: MMs02469668
Type: Neutral
Formula: C8H14ClN3O4S
SMILES:   ClCCN(N=O)C(=O)NC(CCSC)C(O)=O
InChI:   InChI=1/C8H14ClN3O4S/c1-17-5-2-6(7(13)14)10-8(15)12(11-16)4-3-9/h6H,2-5H2,1H3,(H,10,15)(H,13,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=23.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.736 g/mol  logS: -1.99245  SlogP: 1.1245  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0719874  Sterimol/B1: 2.23672  Sterimol/B2: 2.94246  Sterimol/B3: 3.75807
  Sterimol/B4: 8.06385  Sterimol/L: 15.3412 
 
 Surface and Volume Properties
  Accessible surface: 495.327  Positive charged surface: 243.01  Negative charged surface: 252.317  Volume: 233.25
  Hydrophobic surface: 266.726  Hydrophilic surface: 228.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02469669
NCID-ZINC05518602