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CHEMDIV-ZINC00974021

 MMsINC code: MMs00860728
Type: Neutral
Formula: C17H17BrN2O2S
SMILES:   Brc1cc(C2NC(=O)c3c4CCCCc4sc3N2)c(OC)cc1
InChI:   InChI=1/C17H17BrN2O2S/c1-22-12-7-6-9(18)8-11(12)15-19-16(21)14-10-4-2-3-5-13(10)23-17(14)20-15/h6-8,15,20H,2-5H2,1H3,(H,19,21)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=34.9775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.305 g/mol  logS: -5.31953  SlogP: 4.34754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176788  Sterimol/B1: 2.48322  Sterimol/B2: 3.55229  Sterimol/B3: 4.77145
  Sterimol/B4: 8.80592  Sterimol/L: 13.4186 
 
 Surface and Volume Properties
  Accessible surface: 561.054  Positive charged surface: 335.547  Negative charged surface: 225.507  Volume: 318.25
  Hydrophobic surface: 489.214  Hydrophilic surface: 71.84
 
 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.