MMsINC Database Search


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MMsINC code: MMs01028341

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S1N(C(C(=O)NCc2ccccc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H16N2O2S/c1-12(16(20)18-11-13-7-3-2-4-8-13)19-17(21)14-9-5-6-10-15(14)22-19/h2-10,12H,11H2,1H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1031 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.97486	SlogP: 3.1208	Reactive groups: 0

Topological Properties
Globularity: 0.0619626	Sterimol/B1: 2.35103	Sterimol/B2: 3.2562	Sterimol/B3: 4.48359
Sterimol/B4: 5.58703	Sterimol/L: 18.2932

Surface and Volume Properties
Accessible surface: 557.424	Positive charged surface: 302.467	Negative charged surface: 254.957	Volume: 293
Hydrophobic surface: 480.098	Hydrophilic surface: 77.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.