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ACROSORGANICS-ZINC03809790

 MMsINC code: MMs00015107
Type: Neutral
Formula: C7H15N3O2S
SMILES:   S(C(NCCCC(N)C(O)=O)=N)C
InChI:   InChI=1/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=4.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.282 g/mol  logS: -1.10245  SlogP: 0.06587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408887  Sterimol/B1: 2.82737  Sterimol/B2: 2.87848  Sterimol/B3: 3.34428
  Sterimol/B4: 3.66441  Sterimol/L: 14.9954 
 
 Surface and Volume Properties
  Accessible surface: 431.699  Positive charged surface: 275.321  Negative charged surface: 156.378  Volume: 192.5
  Hydrophobic surface: 176.175  Hydrophilic surface: 255.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.