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NANOSIN-ZINC02092912

 MMsINC code: MMs02202207
Type: Neutral
Formula: C21H22Cl2N2OS
SMILES:   Clc1ccc(Cl)cc1C(=O)Nc1sc2CC(CCc2c1C#N)C(CC)(C)C
InChI:   InChI=1/C21H22Cl2N2OS/c1-4-21(2,3)12-5-7-14-16(11-24)20(27-18(14)9-12)25-19(26)15-10-13(22)6-8-17(15)23/h6,8,10,12H,4-5,7,9H2,1-3H3,(H,25,26)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=114.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.392 g/mol  logS: -8.8043  SlogP: 6.71992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259707  Sterimol/B1: 2.85411  Sterimol/B2: 3.43417  Sterimol/B3: 3.96601
  Sterimol/B4: 7.86898  Sterimol/L: 19.0243 
 
 Surface and Volume Properties
  Accessible surface: 651.107  Positive charged surface: 319.982  Negative charged surface: 331.125  Volume: 383
  Hydrophobic surface: 510.897  Hydrophilic surface: 140.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.