MMsINC Database Search


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MMsINC code: MMs01066379

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C18H18N2O3S/c1-14-13-18(23-20-14)16-7-9-17(10-8-16)24(21,22)19-12-11-15-5-3-2-4-6-15/h2-10,13,19H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6201 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.40715	SlogP: 3.17099	Reactive groups: 0

Topological Properties
Globularity: 0.0659974	Sterimol/B1: 3.17744	Sterimol/B2: 3.74845	Sterimol/B3: 3.75407
Sterimol/B4: 8.76393	Sterimol/L: 16.8848

Surface and Volume Properties
Accessible surface: 611.751	Positive charged surface: 319.069	Negative charged surface: 292.682	Volume: 317.125
Hydrophobic surface: 501.71	Hydrophilic surface: 110.041

Pharmacophoric Properties
Hydrogen bond donors: 1	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.