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MMsINC code: MMs00908222

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂S

SMILES:

Clc1ccc(Sc2ccc(cc2NC(=O)C)C(=O)NCC=C)cc1

InChI:

InChI=1/C18H17ClN2O2S/c1-3-10-20-18(23)13-4-9-17(16(11-13)21-12(2)22)24-15-7-5-14(19)6-8-15/h3-9,11H,1,10H2,2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7684 kcal/mol

Physical Properties
Molecular Weight: 360.865 g/mol	logS: -5.81624	SlogP: 4.3654	Reactive groups: 0

Topological Properties
Globularity: 0.064058	Sterimol/B1: 2.35817	Sterimol/B2: 3.40813	Sterimol/B3: 3.86171
Sterimol/B4: 13.0365	Sterimol/L: 14.9774

Surface and Volume Properties
Accessible surface: 628.863	Positive charged surface: 317.83	Negative charged surface: 311.033	Volume: 330.375
Hydrophobic surface: 455.533	Hydrophilic surface: 173.33

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.