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ENAMINE-ZINC03446575

 MMsINC code: MMs01447827
Type: Neutral
Formula: C24H28N5O3S2+
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CSC1=Nc2c(cccc2)C(=O)N1CCC[NH+]1CCOC
C1
InChI:   InChI=1/C24H27N5O3S2/c1-15-16(2)34-22-20(15)21(30)26-19(27-22)14-33-24-25-18-7-4-3-6-17(18)23(31)29(24)9-5-8-28-10-12-32-13-11-28/h3-4,6-7H,5,8-14H2,1-2H3,(H,26,27,30)/p+1

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Potential Energy
Epot(MMFF94)=48.7463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.652 g/mol  logS: -6.53983  SlogP: 2.32024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499744  Sterimol/B1: 3.00101  Sterimol/B2: 3.49508  Sterimol/B3: 4.20585
  Sterimol/B4: 11.4549  Sterimol/L: 18.9822 
 
 Surface and Volume Properties
  Accessible surface: 739.966  Positive charged surface: 496.823  Negative charged surface: 243.143  Volume: 457.625
  Hydrophobic surface: 570.046  Hydrophilic surface: 169.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01447828
ENAMINE-ZINC03446575