MMsINC Database Search


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MMsINC code: MMs01354767

Type: Neutral
Formula: C₂₃H₂₆N₂O₄S₂

SMILES:

S(=O)(=O)(CC)c1cc2nc(SCC(=O)N3CCC(CC3)Cc3ccccc3)oc2cc1

InChI:

InChI=1/C23H26N2O4S2/c1-2-31(27,28)19-8-9-21-20(15-19)24-23(29-21)30-16-22(26)25-12-10-18(11-13-25)14-17-6-4-3-5-7-17/h3-9,15,18H,2,10-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3241 kcal/mol

Physical Properties
Molecular Weight: 458.603 g/mol	logS: -6.94404	SlogP: 4.19477	Reactive groups: 0

Topological Properties
Globularity: 0.0271866	Sterimol/B1: 2.53075	Sterimol/B2: 4.53533	Sterimol/B3: 4.8723
Sterimol/B4: 7.25495	Sterimol/L: 21.8358

Surface and Volume Properties
Accessible surface: 744.392	Positive charged surface: 441.672	Negative charged surface: 302.72	Volume: 419
Hydrophobic surface: 552.26	Hydrophilic surface: 192.132

Pharmacophoric Properties
Hydrogen bond donors: 0	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.