MMsINC Database Search


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MMsINC code: MMs01066359

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C18H18N2O3S/c1-14-12-18(23-19-14)16-8-10-17(11-9-16)24(21,22)20(2)13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2138 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.42126	SlogP: 3.73712	Reactive groups: 0

Topological Properties
Globularity: 0.0426947	Sterimol/B1: 2.66074	Sterimol/B2: 3.03862	Sterimol/B3: 4.83308
Sterimol/B4: 5.20611	Sterimol/L: 19.5137

Surface and Volume Properties
Accessible surface: 581.492	Positive charged surface: 323.055	Negative charged surface: 258.437	Volume: 318.5
Hydrophobic surface: 504.527	Hydrophilic surface: 76.965

Pharmacophoric Properties
Hydrogen bond donors: 0	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.