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IFLAB-ZINC02688616

 MMsINC code: MMs01993619
Type: Neutral
Formula: C21H23N5O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)N1CCN(CC1)c1ncccc1)CS(=O)(=O)C2
InChI:   InChI=1/C21H23N5O3S2/c27-20(26-10-8-25(9-11-26)19-6-1-2-7-22-19)15-4-3-5-16(12-15)23-21-24-17-13-31(28,29)14-18(17)30-21/h1-7,12,17-18H,8-11,13-14H2,(H,23,24)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.579 g/mol  logS: -4.10228  SlogP: 1.7243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561674  Sterimol/B1: 3.26294  Sterimol/B2: 3.60825  Sterimol/B3: 4.09982
  Sterimol/B4: 7.87207  Sterimol/L: 20.5464 
 
 Surface and Volume Properties
  Accessible surface: 706.956  Positive charged surface: 446.163  Negative charged surface: 260.793  Volume: 398.25
  Hydrophobic surface: 504.885  Hydrophilic surface: 202.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.