MMsINC Database Search


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MMsINC code: MMs00144733

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

S(CC(=O)NCc1cc(ccc1O)C(=O)c1ccccc1)c1ncccc1

InChI:

InChI=1/C21H18N2O3S/c24-18-10-9-16(21(26)15-6-2-1-3-7-15)12-17(18)13-23-19(25)14-27-20-8-4-5-11-22-20/h1-12,24H,13-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0094 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -5.11073	SlogP: 3.6931	Reactive groups: 0

Topological Properties
Globularity: 0.0594795	Sterimol/B1: 2.52804	Sterimol/B2: 4.02353	Sterimol/B3: 4.50456
Sterimol/B4: 9.64824	Sterimol/L: 18.7841

Surface and Volume Properties
Accessible surface: 665.258	Positive charged surface: 382.883	Negative charged surface: 282.376	Volume: 354.125
Hydrophobic surface: 491.678	Hydrophilic surface: 173.58

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.