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CHEMDIV-ZINC06414529

 MMsINC code: MMs00998605
Type: Neutral
Formula: C23H31N3O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)NCc1cccnc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C23H31N3O3S/c1-16-11-17(2)22(18(3)12-16)30(28,29)26-15-19-6-8-21(9-7-19)23(27)25-14-20-5-4-10-24-13-20/h4-5,10-13,19,21,26H,6-9,14-15H2,1-3H3,(H,25,27)/t19-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -3.48878  SlogP: 3.67436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153775  Sterimol/B1: 2.24083  Sterimol/B2: 2.51731  Sterimol/B3: 6.30777
  Sterimol/B4: 9.91593  Sterimol/L: 15.7374 
 
 Surface and Volume Properties
  Accessible surface: 716.852  Positive charged surface: 478.637  Negative charged surface: 238.215  Volume: 412.125
  Hydrophobic surface: 607.246  Hydrophilic surface: 109.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.