MMsINC Database Search


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MMsINC code: MMs01797872

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S₂

SMILES:

s1c(ccc1C)CNCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C14H18N2O2S2/c1-11-2-5-13(19-11)10-16-9-8-12-3-6-14(7-4-12)20(15,17)18/h2-7,16H,8-10H2,1H3,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3962 kcal/mol

Physical Properties
Molecular Weight: 310.442 g/mol	logS: -3.30142	SlogP: 2.30259	Reactive groups: 0

Topological Properties
Globularity: 0.0293972	Sterimol/B1: 2.69994	Sterimol/B2: 2.76574	Sterimol/B3: 3.70287
Sterimol/B4: 4.60616	Sterimol/L: 19.4325

Surface and Volume Properties
Accessible surface: 570.301	Positive charged surface: 318.415	Negative charged surface: 251.886	Volume: 283.125
Hydrophobic surface: 414.87	Hydrophilic surface: 155.431

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01797873
IBS-ZINC02181784