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CHEMDIV-ZINC04913983

 MMsINC code: MMs00965703
Type: Neutral
Formula: C23H28N4OS
SMILES:   S(Cc1ccc(cc1)C)c1nc2c(n1C(CC)C(=O)NC1CCCC1)cncc2
InChI:   InChI=1/C23H28N4OS/c1-3-20(22(28)25-18-6-4-5-7-18)27-21-14-24-13-12-19(21)26-23(27)29-15-17-10-8-16(2)9-11-17/h8-14,18,20H,3-7,15H2,1-2H3,(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -5.96288  SlogP: 5.40382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149914  Sterimol/B1: 2.47421  Sterimol/B2: 6.27765  Sterimol/B3: 6.60606
  Sterimol/B4: 8.8008  Sterimol/L: 15.9383 
 
 Surface and Volume Properties
  Accessible surface: 711.18  Positive charged surface: 495.138  Negative charged surface: 216.042  Volume: 407
  Hydrophobic surface: 620.02  Hydrophilic surface: 91.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.