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NANOSIN-ZINC01508257

 MMsINC code: MMs02195745
Type: Neutral
Formula: C13H10N2O2S
SMILES:   s1ccnc1CCN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C13H10N2O2S/c16-12-9-3-1-2-4-10(9)13(17)15(12)7-5-11-14-6-8-18-11/h1-4,6,8H,5,7H2

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Potential Energy
Epot(MMFF94)=29.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.301 g/mol  logS: -2.46555  SlogP: 1.98177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223753  Sterimol/B1: 2.47964  Sterimol/B2: 2.96911  Sterimol/B3: 3.24714
  Sterimol/B4: 4.76172  Sterimol/L: 15.4976 
 
 Surface and Volume Properties
  Accessible surface: 465.824  Positive charged surface: 253.753  Negative charged surface: 212.071  Volume: 228.5
  Hydrophobic surface: 375.666  Hydrophilic surface: 90.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.