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NCID-ZINC01682148

 MMsINC code: MMs02315969
Type: Tautomer
Formula: C21H26N4S
SMILES:   S=C(N\N=C/c1ccc(cc1)C(C)C)N\N=C\c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H26N4S/c1-15(2)19-9-5-17(6-10-19)13-22-24-21(26)25-23-14-18-7-11-20(12-8-18)16(3)4/h5-16H,1-4H3,(H2,24,25,26)/b22-13-,23-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.533 g/mol  logS: -7.48083  SlogP: 4.7655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390118  Sterimol/B1: 2.38984  Sterimol/B2: 2.97406  Sterimol/B3: 4.74267
  Sterimol/B4: 9.60298  Sterimol/L: 18.3506 
 
 Surface and Volume Properties
  Accessible surface: 686.217  Positive charged surface: 418.567  Negative charged surface: 267.65  Volume: 379.5
  Hydrophobic surface: 454.068  Hydrophilic surface: 232.149
 
 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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Parent related molecule:


MMs02315968
NCID-ZINC01682148