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CHEMDIV-ZINC04766057

 MMsINC code: MMs00951165
Type: Neutral
Formula: C26H33N5O4S2
SMILES:   s1c2N=CN(CC(=O)N3CCN(CC3)c3ccccc3)C(=O)c2c(S(=O)(=O)N2CC(CC(
C2)C)C)c1C
InChI:   InChI=1/C26H33N5O4S2/c1-18-13-19(2)15-31(14-18)37(34,35)24-20(3)36-25-23(24)26(33)30(17-27-25)16-22(32)29-11-9-28(10-12-29)21-7-5-4-6-8-21/h4-8,17-19H,9-16H2,1-3H3/t18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=168.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.713 g/mol  logS: -5.26856  SlogP: 3.18752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879874  Sterimol/B1: 3.02216  Sterimol/B2: 4.06592  Sterimol/B3: 5.80638
  Sterimol/B4: 8.49605  Sterimol/L: 18.19 
 
 Surface and Volume Properties
  Accessible surface: 795.364  Positive charged surface: 520.354  Negative charged surface: 275.01  Volume: 491.5
  Hydrophobic surface: 634.715  Hydrophilic surface: 160.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.