MMsINC Database Search


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MMsINC code: MMs03038512

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc2c([nH]c(-c3ccccc3)c2C=O)cc1

InChI:

InChI=1/C19H18N2O3S/c22-13-17-16-12-15(25(23,24)21-10-4-5-11-21)8-9-18(16)20-19(17)14-6-2-1-3-7-14/h1-3,6-9,12-13,20H,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7631 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -4.54201	SlogP: 3.4319	Reactive groups: 1

Topological Properties
Globularity: 0.0660193	Sterimol/B1: 3.39219	Sterimol/B2: 3.55649	Sterimol/B3: 5.10645
Sterimol/B4: 5.50989	Sterimol/L: 17.4044

Surface and Volume Properties
Accessible surface: 588.545	Positive charged surface: 345.932	Negative charged surface: 236.364	Volume: 323.5
Hydrophobic surface: 461.966	Hydrophilic surface: 126.579

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.