MMsINC Database Search


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MMsINC code: MMs00444917

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCc3c(C2)cccc3)cc1C(=O)NC(CC)C

InChI:

InChI=1/C18H22N2O3S2/c1-3-13(2)19-18(21)17-10-16(12-24-17)25(22,23)20-9-8-14-6-4-5-7-15(14)11-20/h4-7,10,12-13H,3,8-9,11H2,1-2H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8518 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -4.0592	SlogP: 3.28977	Reactive groups: 0

Topological Properties
Globularity: 0.0664134	Sterimol/B1: 2.33801	Sterimol/B2: 4.02189	Sterimol/B3: 5.98009
Sterimol/B4: 6.53113	Sterimol/L: 18.3032

Surface and Volume Properties
Accessible surface: 631.592	Positive charged surface: 350.568	Negative charged surface: 281.023	Volume: 348.25
Hydrophobic surface: 499.808	Hydrophilic surface: 131.784

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.