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CHEMDIV-ZINC04686489

 MMsINC code: MMs00941989
Type: Neutral
Formula: C12H18N2O2S
SMILES:   s1cccc1C(=O)NCC(=O)NCCC(C)C
InChI:   InChI=1/C12H18N2O2S/c1-9(2)5-6-13-11(15)8-14-12(16)10-4-3-7-17-10/h3-4,7,9H,5-6,8H2,1-2H3,(H,13,15)(H,14,16)

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Potential Energy
Epot(MMFF94)=26.5273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.354 g/mol  logS: -3.06967  SlogP: 1.6402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191329  Sterimol/B1: 2.45084  Sterimol/B2: 3.3051  Sterimol/B3: 3.55951
  Sterimol/B4: 4.4462  Sterimol/L: 18.1571 
 
 Surface and Volume Properties
  Accessible surface: 515.654  Positive charged surface: 311.06  Negative charged surface: 204.594  Volume: 248.875
  Hydrophobic surface: 373.712  Hydrophilic surface: 141.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.