MMsINC Database Search


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MMsINC code: MMs00397016

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCO

InChI:

InChI=1/C19H20N2O3S/c1-25-16-9-7-14(8-10-16)13-17(19(24)20-11-12-22)21-18(23)15-5-3-2-4-6-15/h2-10,13,22H,11-12H2,1H3,(H,20,24)(H,21,23)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.579 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.86171	SlogP: 2.2879	Reactive groups: 0

Topological Properties
Globularity: 0.0840982	Sterimol/B1: 2.15229	Sterimol/B2: 3.42594	Sterimol/B3: 5.64578
Sterimol/B4: 6.60843	Sterimol/L: 18.4116

Surface and Volume Properties
Accessible surface: 628.126	Positive charged surface: 368.865	Negative charged surface: 259.261	Volume: 340
Hydrophobic surface: 476.714	Hydrophilic surface: 151.412

Pharmacophoric Properties
Hydrogen bond donors: 3	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.