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ASINEX-ZINC00186340

 MMsINC code: MMs00087617
Type: Neutral
Formula: C10H11N3OS2
SMILES:   s1cccc1C1NC(=S)NC(C)=C1C(=O)N
InChI:   InChI=1/C10H11N3OS2/c1-5-7(9(11)14)8(13-10(15)12-5)6-3-2-4-16-6/h2-4,8H,1H3,(H2,11,14)(H2,12,13,15)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=4.38127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.35 g/mol  logS: -3.41126  SlogP: 1.1217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183611  Sterimol/B1: 3.20103  Sterimol/B2: 3.56018  Sterimol/B3: 4.087
  Sterimol/B4: 7.35302  Sterimol/L: 11.1002 
 
 Surface and Volume Properties
  Accessible surface: 431.079  Positive charged surface: 204.656  Negative charged surface: 226.423  Volume: 219.875
  Hydrophobic surface: 235.115  Hydrophilic surface: 195.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.