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CHEMDIV-ZINC00184007

 MMsINC code: MMs00836559
Type: Neutral
Formula: C17H18N2O2S
SMILES:   s1c2CCCCc2c2c1NC(NC2=O)c1cc(OC)ccc1
InChI:   InChI=1/C17H18N2O2S/c1-21-11-6-4-5-10(9-11)15-18-16(20)14-12-7-2-3-8-13(12)22-17(14)19-15/h4-6,9,15,19H,2-3,7-8H2,1H3,(H,18,20)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=34.1852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -4.22914  SlogP: 3.58504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179138  Sterimol/B1: 2.17591  Sterimol/B2: 4.28166  Sterimol/B3: 4.76912
  Sterimol/B4: 7.26934  Sterimol/L: 14.1975 
 
 Surface and Volume Properties
  Accessible surface: 536.677  Positive charged surface: 371.049  Negative charged surface: 165.629  Volume: 292.625
  Hydrophobic surface: 446.994  Hydrophilic surface: 89.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.