MMsINC Database Search


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MMsINC code: MMs00444904

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCc3c(C2)cccc3)cc1C(=O)NC1CCCCC1

InChI:

InChI=1/C20H24N2O3S2/c23-20(21-17-8-2-1-3-9-17)19-12-18(14-26-19)27(24,25)22-11-10-15-6-4-5-7-16(15)13-22/h4-7,12,14,17H,1-3,8-11,13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0237 kcal/mol

Physical Properties
Molecular Weight: 404.555 g/mol	logS: -4.67415	SlogP: 3.82397	Reactive groups: 0

Topological Properties
Globularity: 0.040326	Sterimol/B1: 3.42583	Sterimol/B2: 3.45244	Sterimol/B3: 4.74903
Sterimol/B4: 6.91748	Sterimol/L: 20.2168

Surface and Volume Properties
Accessible surface: 654.698	Positive charged surface: 383.509	Negative charged surface: 271.188	Volume: 367.75
Hydrophobic surface: 559.395	Hydrophilic surface: 95.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.