MMsINC Database Search


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MMsINC code: MMs03159351

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1O)C(=O)NCc1ccccc1

InChI:

InChI=1/C19H20N2O3S/c1-13(22)21-16(18(24)20-11-14-7-3-2-4-8-14)12-25-19(21)15-9-5-6-10-17(15)23/h2-10,16,19,23H,11-12H2,1H3,(H,20,24)/t16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6641 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.03235	SlogP: 3.033	Reactive groups: 0

Topological Properties
Globularity: 0.0925239	Sterimol/B1: 2.46425	Sterimol/B2: 4.51854	Sterimol/B3: 4.94066
Sterimol/B4: 6.20528	Sterimol/L: 17.2956

Surface and Volume Properties
Accessible surface: 603.224	Positive charged surface: 351.246	Negative charged surface: 251.978	Volume: 330.5
Hydrophobic surface: 467.23	Hydrophilic surface: 135.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.