MMsINC Database Search


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MMsINC code: MMs00341278

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCCc1c2cc(OC)ccc2[nH]c1)c1ccccc1

InChI:

InChI=1/C17H18N2O3S/c1-22-14-7-8-17-16(11-14)13(12-18-17)9-10-19-23(20,21)15-5-3-2-4-6-15/h2-8,11-12,18-19H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4853 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.39251	SlogP: 2.69747	Reactive groups: 0

Topological Properties
Globularity: 0.12951	Sterimol/B1: 2.51827	Sterimol/B2: 4.17107	Sterimol/B3: 4.71548
Sterimol/B4: 7.31649	Sterimol/L: 16.4661

Surface and Volume Properties
Accessible surface: 581.179	Positive charged surface: 345.584	Negative charged surface: 230.731	Volume: 305.25
Hydrophobic surface: 440.889	Hydrophilic surface: 140.29

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.