MMsINC Database Search


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MMsINC code: MMs01063659

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)C)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C19H20N2O4S/c1-12-9-16-11-18(7-8-19(16)21(12)14(3)23)26(24,25)20-17-6-4-5-15(10-17)13(2)22/h4-8,10-12,20H,9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9389 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -3.97353	SlogP: 2.98747	Reactive groups: 0

Topological Properties
Globularity: 0.15666	Sterimol/B1: 2.67472	Sterimol/B2: 4.3887	Sterimol/B3: 5.64338
Sterimol/B4: 7.38915	Sterimol/L: 14.4649

Surface and Volume Properties
Accessible surface: 599.875	Positive charged surface: 338.082	Negative charged surface: 261.792	Volume: 337.75
Hydrophobic surface: 424.142	Hydrophilic surface: 175.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.