MMsINC Database Search


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MMsINC code: MMs00980035

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)C)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O4S/c1-13-4-7-17(8-5-13)26(23,24)21(2)12-15-10-14-11-16(25-3)6-9-18(14)20-19(15)22/h4-11H,12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4724 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -4.45698	SlogP: 2.65982	Reactive groups: 0

Topological Properties
Globularity: 0.0416513	Sterimol/B1: 2.88812	Sterimol/B2: 3.39235	Sterimol/B3: 4.65616
Sterimol/B4: 6.0343	Sterimol/L: 18.9701

Surface and Volume Properties
Accessible surface: 608.228	Positive charged surface: 387.839	Negative charged surface: 220.389	Volume: 341.75
Hydrophobic surface: 491.351	Hydrophilic surface: 116.877

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.