MMsINC Database Search


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MMsINC code: MMs01406528

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S₂

SMILES:

s1cccc1CNC(=O)CCNS(=O)(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H20N2O3S2/c1-12-5-6-15(10-13(12)2)23(20,21)18-8-7-16(19)17-11-14-4-3-9-22-14/h3-6,9-10,18H,7-8,11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8488 kcal/mol

Physical Properties
Molecular Weight: 352.479 g/mol	logS: -3.79976	SlogP: 2.61614	Reactive groups: 0

Topological Properties
Globularity: 0.0627016	Sterimol/B1: 2.50708	Sterimol/B2: 2.78714	Sterimol/B3: 4.91617
Sterimol/B4: 7.56515	Sterimol/L: 19.061

Surface and Volume Properties
Accessible surface: 623.411	Positive charged surface: 335.329	Negative charged surface: 288.082	Volume: 322.125
Hydrophobic surface: 487.789	Hydrophilic surface: 135.622

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: no related molecules available.