MMsINC Database Search


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MMsINC code: MMs01003380

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C18H20N2O4S/c1-12-10-14-11-17(8-9-18(14)20(12)13(2)21)25(22,23)19-15-4-6-16(24-3)7-5-15/h4-9,11-12,19H,10H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8716 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.71164	SlogP: 2.79347	Reactive groups: 0

Topological Properties
Globularity: 0.126534	Sterimol/B1: 2.44711	Sterimol/B2: 3.25063	Sterimol/B3: 5.35572
Sterimol/B4: 8.29903	Sterimol/L: 15.0225

Surface and Volume Properties
Accessible surface: 581.676	Positive charged surface: 369.246	Negative charged surface: 212.43	Volume: 327.5
Hydrophobic surface: 433.219	Hydrophilic surface: 148.457

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.