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IBS-ZINC05573699

 MMsINC code: MMs01956519
Type: Neutral
Formula: C19H25N5O2S
SMILES:   s1c2CCCCc2c2c1nc(nc2NCCOCCO)-n1nc(cc1C)C
InChI:   InChI=1/C19H25N5O2S/c1-12-11-13(2)24(23-12)19-21-17(20-7-9-26-10-8-25)16-14-5-3-4-6-15(14)27-18(16)22-19/h11,25H,3-10H2,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=97.7393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.508 g/mol  logS: -5.07173  SlogP: 2.79338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063064  Sterimol/B1: 3.26417  Sterimol/B2: 3.31431  Sterimol/B3: 4.48311
  Sterimol/B4: 9.52859  Sterimol/L: 15.7036 
 
 Surface and Volume Properties
  Accessible surface: 674.466  Positive charged surface: 493.321  Negative charged surface: 175.955  Volume: 365
  Hydrophobic surface: 558.863  Hydrophilic surface: 115.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.