MMsINC Database Search


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MMsINC code: MMs01694331

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC(CC1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C20H26N2O3S2/c1-16(9-10-17-6-3-2-4-7-17)21-20(23)18-11-13-22(14-12-18)27(24,25)19-8-5-15-26-19/h2-8,15-16,18H,9-14H2,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0682 kcal/mol

Physical Properties
Molecular Weight: 406.571 g/mol	logS: -4.10323	SlogP: 3.28627	Reactive groups: 0

Topological Properties
Globularity: 0.0488596	Sterimol/B1: 2.23647	Sterimol/B2: 2.51984	Sterimol/B3: 5.31885
Sterimol/B4: 8.73079	Sterimol/L: 19.7998

Surface and Volume Properties
Accessible surface: 682.958	Positive charged surface: 388.774	Negative charged surface: 294.184	Volume: 381.875
Hydrophobic surface: 577.687	Hydrophilic surface: 105.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.