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IBS-ZINC05253200

 MMsINC code: MMs01935180
Type: Tautomer
Formula: C21H23N5O2S
SMILES:   S\1C=2N(N/C/1=C/C(=O)N1CCCCC1)C(=N)\C(=C/c1ccc(cc1)CC)\C(=O)
N=2
InChI:   InChI=1/C21H23N5O2S/c1-2-14-6-8-15(9-7-14)12-16-19(22)26-21(23-20(16)28)29-17(24-26)13-18(27)25-10-4-3-5-11-25/h6-9,12-13,22,24H,2-5,10-11H2,1H3/b16-12+,17-13-,22-19-

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Potential Energy
Epot(MMFF94)=107.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.514 g/mol  logS: -5.89488  SlogP: 2.91314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247634  Sterimol/B1: 2.48604  Sterimol/B2: 2.63807  Sterimol/B3: 3.74358
  Sterimol/B4: 10.3718  Sterimol/L: 18.7255 
 
 Surface and Volume Properties
  Accessible surface: 674.111  Positive charged surface: 428.453  Negative charged surface: 245.658  Volume: 381.25
  Hydrophobic surface: 454.201  Hydrophilic surface: 219.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01935179
IBS-ZINC05253200