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ASINEX-ZINC00812693

 MMsINC code: MMs00176172
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCCCC1)C2=O)-c1ccc(cc1)CC
InChI:   InChI=1/C21H23N3O2S/c1-2-15-6-8-16(9-7-15)17-13-27-20-19(17)21(26)24(14-22-20)12-18(25)23-10-4-3-5-11-23/h6-9,13-14H,2-5,10-12H2,1H3

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Potential Energy
Epot(MMFF94)=56.7124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -6.183  SlogP: 4.10557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573904  Sterimol/B1: 2.42737  Sterimol/B2: 3.21535  Sterimol/B3: 4.15662
  Sterimol/B4: 9.80499  Sterimol/L: 17.4489 
 
 Surface and Volume Properties
  Accessible surface: 649.449  Positive charged surface: 419.828  Negative charged surface: 229.621  Volume: 363.5
  Hydrophobic surface: 546.682  Hydrophilic surface: 102.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.