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COMGENEX-ZINC06870596

 MMsINC code: MMs01218426
Type: Neutral
Formula: C18H27N3O4S
SMILES:   S1C(C)C(=O)N(CC(=O)NCCN(C)C)C1c1cc(OC)ccc1OC
InChI:   InChI=1/C18H27N3O4S/c1-12-17(23)21(11-16(22)19-8-9-20(2)3)18(26-12)14-10-13(24-4)6-7-15(14)25-5/h6-7,10,12,18H,8-9,11H2,1-5H3,(H,19,22)/t12-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.497 g/mol  logS: -2.9449  SlogP: 1.4396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202816  Sterimol/B1: 2.26267  Sterimol/B2: 5.24591  Sterimol/B3: 6.33468
  Sterimol/B4: 9.87884  Sterimol/L: 16.0603 
 
 Surface and Volume Properties
  Accessible surface: 678.326  Positive charged surface: 533.049  Negative charged surface: 145.277  Volume: 368.875
  Hydrophobic surface: 537.562  Hydrophilic surface: 140.764
 
 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: 1
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Ions/Tautomers related molecules


MMs01218427
COMGENEX-ZINC06870596