MMsINC Database Search


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MMsINC code: MMs01328818

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)NC(CCc2ccccc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H20N2O4S/c1-14(11-12-15-7-3-2-4-8-15)20-18(22)13-21-19(23)16-9-5-6-10-17(16)26(21,24)25/h2-10,14H,11-13H2,1H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7186 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -4.35739	SlogP: 1.96857	Reactive groups: 0

Topological Properties
Globularity: 0.0528031	Sterimol/B1: 2.00565	Sterimol/B2: 3.50647	Sterimol/B3: 4.02812
Sterimol/B4: 7.60538	Sterimol/L: 19.6725

Surface and Volume Properties
Accessible surface: 629.549	Positive charged surface: 342.411	Negative charged surface: 287.137	Volume: 338.375
Hydrophobic surface: 479.939	Hydrophilic surface: 149.61

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.