MMsINC Database Search


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MMsINC code: MMs00590590

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)C(OC)=O)NCCc1ccccc1

InChI:

InChI=1/C17H18N2O2S/c1-21-16(20)14-7-9-15(10-8-14)19-17(22)18-12-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5989 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -4.85593	SlogP: 3.00227	Reactive groups: 0

Topological Properties
Globularity: 0.0329142	Sterimol/B1: 3.10313	Sterimol/B2: 3.31228	Sterimol/B3: 4.07028
Sterimol/B4: 4.76733	Sterimol/L: 20.2085

Surface and Volume Properties
Accessible surface: 593.969	Positive charged surface: 367.777	Negative charged surface: 226.192	Volume: 304.375
Hydrophobic surface: 464.143	Hydrophilic surface: 129.826

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