MMsINC Database Search


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MMsINC code: MMs00985162

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NCc1occc1

InChI:

InChI=1/C19H20N2O4S/c1-13-5-3-6-15(9-13)19-21-17(14(2)25-19)11-26(23)12-18(22)20-10-16-7-4-8-24-16/h3-9H,10-12H2,1-2H3,(H,20,22)/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0855 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -5.75155	SlogP: 3.64934	Reactive groups: 0

Topological Properties
Globularity: 0.0242664	Sterimol/B1: 2.6132	Sterimol/B2: 4.44934	Sterimol/B3: 5.02368
Sterimol/B4: 5.66372	Sterimol/L: 22.0495

Surface and Volume Properties
Accessible surface: 681.223	Positive charged surface: 403.634	Negative charged surface: 277.589	Volume: 346.625
Hydrophobic surface: 556.134	Hydrophilic surface: 125.089

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.