MMsINC Database Search


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MMsINC code: MMs01351450

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S=C(Nc1cc(ccc1)C(OC)=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C17H18N2O3S/c1-21-15-8-6-12(7-9-15)11-18-17(23)19-14-5-3-4-13(10-14)16(20)22-2/h3-10H,11H2,1-2H3,(H2,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0456 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -4.84484	SlogP: 3.2348	Reactive groups: 0

Topological Properties
Globularity: 0.0343467	Sterimol/B1: 2.4312	Sterimol/B2: 3.69511	Sterimol/B3: 4.97727
Sterimol/B4: 5.83963	Sterimol/L: 20.1059

Surface and Volume Properties
Accessible surface: 607.382	Positive charged surface: 403.979	Negative charged surface: 203.403	Volume: 313
Hydrophobic surface: 467.957	Hydrophilic surface: 139.425

Pharmacophoric Properties
Hydrogen bond donors: 2	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.