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CHEMDIV-ZINC04959927

 MMsINC code: MMs00973845
Type: Ionized
Formula: C20H35N5O3S+2
SMILES:   s1cccc1C([NH+]1CCN(CC1)C)C(NC(=O)C(=O)NCC[NH+]1CCOCC1)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)/p+2/t16-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=113.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.598 g/mol  logS: -1.92267  SlogP: -2.749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102364  Sterimol/B1: 2.26177  Sterimol/B2: 2.75446  Sterimol/B3: 7.23804
  Sterimol/B4: 9.74476  Sterimol/L: 17.1329 
 
 Surface and Volume Properties
  Accessible surface: 719.498  Positive charged surface: 589.873  Negative charged surface: 129.625  Volume: 421
  Hydrophobic surface: 590.367  Hydrophilic surface: 129.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00973844
CHEMDIV-ZINC04959927