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CHEMDIV-ZINC06802354

 MMsINC code: MMs01029406
Type: Neutral
Formula: C18H18N4O2S
SMILES:   s1c2cc(ccc2nc1N1CCOCC1)C(=O)NCc1ncccc1
InChI:   InChI=1/C18H18N4O2S/c23-17(20-12-14-3-1-2-6-19-14)13-4-5-15-16(11-13)25-18(21-15)22-7-9-24-10-8-22/h1-6,11H,7-10,12H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=117.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.434 g/mol  logS: -3.69943  SlogP: 2.7243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261665  Sterimol/B1: 2.45675  Sterimol/B2: 3.28081  Sterimol/B3: 4.71084
  Sterimol/B4: 5.40435  Sterimol/L: 19.2431 
 
 Surface and Volume Properties
  Accessible surface: 621.289  Positive charged surface: 419.611  Negative charged surface: 201.678  Volume: 327.5
  Hydrophobic surface: 512.984  Hydrophilic surface: 108.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.