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COMGENEX-ZINC06801842

 MMsINC code: MMs01211240
Type: Neutral
Formula: C19H26N4O3S
SMILES:   S(Cc1oc(cc1)C(=O)NCC1OCCC1)c1nc(cc(n1)N(C)C)CC
InChI:   InChI=1/C19H26N4O3S/c1-4-13-10-17(23(2)3)22-19(21-13)27-12-15-7-8-16(26-15)18(24)20-11-14-6-5-9-25-14/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H,20,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.508 g/mol  logS: -5.17825  SlogP: 3.16547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10379  Sterimol/B1: 2.12591  Sterimol/B2: 2.79183  Sterimol/B3: 7.00169
  Sterimol/B4: 7.75791  Sterimol/L: 18.8697 
 
 Surface and Volume Properties
  Accessible surface: 726.678  Positive charged surface: 531.961  Negative charged surface: 194.718  Volume: 375.25
  Hydrophobic surface: 567.746  Hydrophilic surface: 158.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.