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NANOSIN-ZINC04644968

 MMsINC code: MMs02208709
Type: Neutral
Formula: C20H21N3OS
SMILES:   s1ccnc1NC(=O)c1ccc(cc1)-c1ncc(cc1)CCCCC
InChI:   InChI=1/C20H21N3OS/c1-2-3-4-5-15-6-11-18(22-14-15)16-7-9-17(10-8-16)19(24)23-20-21-12-13-25-20/h6-14H,2-5H2,1H3,(H,21,23,24)

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Potential Energy
Epot(MMFF94)=75.5899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -6.18463  SlogP: 5.19007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212415  Sterimol/B1: 2.45013  Sterimol/B2: 3.19894  Sterimol/B3: 4.42758
  Sterimol/B4: 4.4305  Sterimol/L: 23.2155 
 
 Surface and Volume Properties
  Accessible surface: 651.83  Positive charged surface: 403.549  Negative charged surface: 242.689  Volume: 345.125
  Hydrophobic surface: 543.228  Hydrophilic surface: 108.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.