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CHEMDIV-ZINC04959271

 MMsINC code: MMs00973760
Type: Neutral
Formula: C19H30N4O4S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)C(=O)NCCN1CCOCC1)C
InChI:   InChI=1/C19H30N4O4S/c1-15(17(16-3-2-14-28-16)23-8-12-27-13-9-23)21-19(25)18(24)20-4-5-22-6-10-26-11-7-22/h2-3,14-15,17H,4-13H2,1H3,(H,20,24)(H,21,25)/t15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=133.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.539 g/mol  logS: -2.2162  SlogP: 0.17  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407719  Sterimol/B1: 2.0092  Sterimol/B2: 4.27079  Sterimol/B3: 5.4978
  Sterimol/B4: 7.00856  Sterimol/L: 20.4325 
 
 Surface and Volume Properties
  Accessible surface: 693.362  Positive charged surface: 526.571  Negative charged surface: 166.791  Volume: 388.75
  Hydrophobic surface: 562.213  Hydrophilic surface: 131.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00973761
CHEMDIV-ZINC04959271