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CHEMDIV-ZINC04959925

 MMsINC code: MMs00973842
Type: Neutral
Formula: C20H33N5O3S
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NC(=O)C(=O)NCCN1CCOCC1)C
InChI:   InChI=1/C20H33N5O3S/c1-16(18(17-4-3-15-29-17)25-9-7-23(2)8-10-25)22-20(27)19(26)21-5-6-24-11-13-28-14-12-24/h3-4,15-16,18H,5-14H2,1-2H3,(H,21,26)(H,22,27)/t16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=139.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.582 g/mol  logS: -1.97145  SlogP: 0.0852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289576  Sterimol/B1: 2.03713  Sterimol/B2: 4.37003  Sterimol/B3: 5.18139
  Sterimol/B4: 6.86562  Sterimol/L: 21.7754 
 
 Surface and Volume Properties
  Accessible surface: 720.584  Positive charged surface: 567.129  Negative charged surface: 153.455  Volume: 410
  Hydrophobic surface: 601.505  Hydrophilic surface: 119.079
 
 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


MMs00973843
CHEMDIV-ZINC04959925