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IFLAB-ZINC04586001

 MMsINC code: MMs02064041
Type: Neutral
Formula: C18H21N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(cc2)CCCC)n1N
InChI:   InChI=1/C18H21N5OS2/c1-2-3-5-13-7-9-14(10-8-13)20-16(24)12-26-18-22-21-17(23(18)19)15-6-4-11-25-15/h4,6-11H,2-3,5,12,19H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=79.7217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.532 g/mol  logS: -7.91067  SlogP: 3.79377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196305  Sterimol/B1: 2.34345  Sterimol/B2: 3.90825  Sterimol/B3: 4.20275
  Sterimol/B4: 4.79898  Sterimol/L: 24.4594 
 
 Surface and Volume Properties
  Accessible surface: 684.685  Positive charged surface: 397.948  Negative charged surface: 286.737  Volume: 359.875
  Hydrophobic surface: 491.795  Hydrophilic surface: 192.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.