MMsINC Database Search


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MMsINC code: MMs01358685

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S=C1NC(C(C(=O)c2ccccc2)C(N1)=C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H18N2O3S/c1-12-16(18(23)14-6-4-3-5-7-14)17(22-20(26)21-12)13-8-10-15(11-9-13)19(24)25-2/h3-11,16-17H,1H2,2H3,(H2,21,22,26)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8211 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.53695	SlogP: 3.1003	Reactive groups: 1

Topological Properties
Globularity: 0.105278	Sterimol/B1: 3.71464	Sterimol/B2: 3.91181	Sterimol/B3: 4.94575
Sterimol/B4: 8.0554	Sterimol/L: 17.7913

Surface and Volume Properties
Accessible surface: 610.059	Positive charged surface: 338.284	Negative charged surface: 271.775	Volume: 343.25
Hydrophobic surface: 417.532	Hydrophilic surface: 192.527

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.