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MMsINC code: MMs01019369

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1cc2N(C)C(=O)c3cc(sc3-c2cc1)C(=O)NCCCC

InChI:

InChI=1/C17H17ClN2O2S/c1-3-4-7-19-16(21)14-9-12-15(23-14)11-6-5-10(18)8-13(11)20(2)17(12)22/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1933 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -5.72985	SlogP: 4.1884	Reactive groups: 0

Topological Properties
Globularity: 0.00848281	Sterimol/B1: 2.37564	Sterimol/B2: 2.5127	Sterimol/B3: 4.39123
Sterimol/B4: 6.03364	Sterimol/L: 18.9681

Surface and Volume Properties
Accessible surface: 592.267	Positive charged surface: 328.047	Negative charged surface: 264.22	Volume: 314
Hydrophobic surface: 483.84	Hydrophilic surface: 108.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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.