MMsINC Database Search


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MMsINC code: MMs00605351

Type: Neutral
Formula: C₁₆H₁₇ClN₂S

SMILES:

Clc1ccc(cc1)CNC(=S)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C16H17ClN2S/c1-11-7-12(2)9-15(8-11)19-16(20)18-10-13-3-5-14(17)6-4-13/h3-9H,10H2,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9778 kcal/mol

Physical Properties
Molecular Weight: 304.845 g/mol	logS: -6.09486	SlogP: 4.70984	Reactive groups: 0

Topological Properties
Globularity: 0.0367419	Sterimol/B1: 2.15889	Sterimol/B2: 3.40059	Sterimol/B3: 3.70811
Sterimol/B4: 7.28068	Sterimol/L: 17.7402

Surface and Volume Properties
Accessible surface: 562.52	Positive charged surface: 296.68	Negative charged surface: 265.84	Volume: 292.75
Hydrophobic surface: 472.665	Hydrophilic surface: 89.855

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