MMsINC Database Search


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MMsINC code: MMs02067942

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S1(=O)(=O)N(CCC(=O)Nc2ccccc2CC)C(=O)c2c1cccc2

InChI:

InChI=1/C18H18N2O4S/c1-2-13-7-3-5-9-15(13)19-17(21)11-12-20-18(22)14-8-4-6-10-16(14)25(20,23)24/h3-10H,2,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4774 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -4.38051	SlogP: 2.42227	Reactive groups: 0

Topological Properties
Globularity: 0.0498542	Sterimol/B1: 2.5427	Sterimol/B2: 2.90283	Sterimol/B3: 4.94181
Sterimol/B4: 7.26017	Sterimol/L: 18.2984

Surface and Volume Properties
Accessible surface: 596.657	Positive charged surface: 319.334	Negative charged surface: 277.323	Volume: 319.75
Hydrophobic surface: 445.869	Hydrophilic surface: 150.788

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.