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NANOSIN-ZINC04743829

 MMsINC code: MMs02210801
Type: Neutral
Formula: C10H12N2OS
SMILES:   s1cccc1C(=O)CNC1=NCCC1
InChI:   InChI=1/C10H12N2OS/c13-8(9-3-2-6-14-9)7-12-10-4-1-5-11-10/h2-3,6H,1,4-5,7H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=27.0388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.285 g/mol  logS: -1.99633  SlogP: 1.7127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202865  Sterimol/B1: 2.64039  Sterimol/B2: 2.81412  Sterimol/B3: 3.73374
  Sterimol/B4: 3.74538  Sterimol/L: 14.5087 
 
 Surface and Volume Properties
  Accessible surface: 425.137  Positive charged surface: 260.408  Negative charged surface: 164.729  Volume: 196.25
  Hydrophobic surface: 351.006  Hydrophilic surface: 74.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.