MMsINC Database Search


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MMsINC code: MMs01736249

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc2c(cc(OCC)cc2)cc1

InChI:

InChI=1/C19H19NO3S/c1-2-23-18-10-8-17-13-19(11-9-16(17)12-18)24(21,22)20-14-15-6-4-3-5-7-15/h3-13,20H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.608 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -5.24623	SlogP: 3.9834	Reactive groups: 0

Topological Properties
Globularity: 0.0608164	Sterimol/B1: 3.48806	Sterimol/B2: 3.7963	Sterimol/B3: 4.73382
Sterimol/B4: 6.43918	Sterimol/L: 19.2231

Surface and Volume Properties
Accessible surface: 604.675	Positive charged surface: 333.58	Negative charged surface: 260.278	Volume: 321.625
Hydrophobic surface: 490.588	Hydrophilic surface: 114.087

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.