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OTAVA-ZINC05553818

 MMsINC code: MMs02601634
Type: Neutral
Formula: C18H18ClN3O2S
SMILES:   Clc1cc(NC(=O)C(N2C=Nc3sc(cc3C2=O)CC)C)c(cc1)C
InChI:   InChI=1/C18H18ClN3O2S/c1-4-13-8-14-17(25-13)20-9-22(18(14)24)11(3)16(23)21-15-7-12(19)6-5-10(15)2/h5-9,11H,4H2,1-3H3,(H,21,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=67.5287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.88 g/mol  logS: -5.68031  SlogP: 4.41509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385431  Sterimol/B1: 3.28809  Sterimol/B2: 4.22603  Sterimol/B3: 4.77444
  Sterimol/B4: 6.44461  Sterimol/L: 18.7239 
 
 Surface and Volume Properties
  Accessible surface: 618.357  Positive charged surface: 320.968  Negative charged surface: 297.389  Volume: 337
  Hydrophobic surface: 491.214  Hydrophilic surface: 127.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.