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CHEMDIV-ZINC03650599

 MMsINC code: MMs00914032
Type: Neutral
Formula: C24H28N4O4S2
SMILES:   s1c2N=CN(CC(=O)N3CCCc4c3cccc4)C(=O)c2c(S(=O)(=O)N2CCC(CC2)C)
c1C
InChI:   InChI=1/C24H28N4O4S2/c1-16-9-12-27(13-10-16)34(31,32)22-17(2)33-23-21(22)24(30)26(15-25-23)14-20(29)28-11-5-7-18-6-3-4-8-19(18)28/h3-4,6,8,15-16H,5,7,9-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=103.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.644 g/mol  logS: -5.71915  SlogP: 3.57209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088405  Sterimol/B1: 2.395  Sterimol/B2: 3.98861  Sterimol/B3: 5.18995
  Sterimol/B4: 8.66127  Sterimol/L: 17.9018 
 
 Surface and Volume Properties
  Accessible surface: 723.022  Positive charged surface: 465.787  Negative charged surface: 257.235  Volume: 443.375
  Hydrophobic surface: 592.584  Hydrophilic surface: 130.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.