MMsINC Database Search


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MMsINC code: MMs01546429

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

s1c2cc(ccc2nc1)C(OC(C(=O)Nc1ccc(cc1)CC)C)=O

InChI:

InChI=1/C19H18N2O3S/c1-3-13-4-7-15(8-5-13)21-18(22)12(2)24-19(23)14-6-9-16-17(10-14)25-11-20-16/h4-12H,3H2,1-2H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1352 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -5.7645	SlogP: 4.04267	Reactive groups: 0

Topological Properties
Globularity: 0.0316609	Sterimol/B1: 3.33346	Sterimol/B2: 3.44024	Sterimol/B3: 3.83607
Sterimol/B4: 5.47859	Sterimol/L: 21.0998

Surface and Volume Properties
Accessible surface: 631.626	Positive charged surface: 366.015	Negative charged surface: 265.612	Volume: 331
Hydrophobic surface: 464.711	Hydrophilic surface: 166.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.