MMsINC Database Search


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MMsINC code: MMs00241681

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S₂

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)NCc2sccc2)c(cc1)C

InChI:

InChI=1/C18H21ClN2O3S2/c1-13-4-5-15(19)11-17(13)26(23,24)21-8-6-14(7-9-21)18(22)20-12-16-3-2-10-25-16/h2-5,10-11,14H,6-9,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5376 kcal/mol

Physical Properties
Molecular Weight: 412.962 g/mol	logS: -4.2492	SlogP: 3.69342	Reactive groups: 0

Topological Properties
Globularity: 0.132592	Sterimol/B1: 2.78151	Sterimol/B2: 3.45825	Sterimol/B3: 6.48988
Sterimol/B4: 6.52414	Sterimol/L: 17.9251

Surface and Volume Properties
Accessible surface: 627.474	Positive charged surface: 309.111	Negative charged surface: 318.363	Volume: 355.875
Hydrophobic surface: 529.477	Hydrophilic surface: 97.997

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.