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ENAMINE-ZINC03410384

 MMsINC code: MMs01425304
Type: Neutral
Formula: C24H30N4O4S3
SMILES:   s1c2cc(NC(=O)C(NC(=O)c3cc(S(=O)(=O)N(CC)CC)ccc3)C(C)C)ccc2nc
1SC
InChI:   InChI=1/C24H30N4O4S3/c1-6-28(7-2)35(31,32)18-10-8-9-16(13-18)22(29)27-21(15(3)4)23(30)25-17-11-12-19-20(14-17)34-24(26-19)33-5/h8-15,21H,6-7H2,1-5H3,(H,25,30)(H,27,29)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=87.5193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.726 g/mol  logS: -7.13442  SlogP: 4.4418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542462  Sterimol/B1: 2.55978  Sterimol/B2: 4.92692  Sterimol/B3: 7.24048
  Sterimol/B4: 8.01058  Sterimol/L: 23.5169 
 
 Surface and Volume Properties
  Accessible surface: 831.041  Positive charged surface: 456.795  Negative charged surface: 374.246  Volume: 481.875
  Hydrophobic surface: 583.586  Hydrophilic surface: 247.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.