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MMsINC code: MMs00569658

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1ccc(N2C(=O)C(NCCc3sccc3C)CC2=O)cc1

InChI:

InChI=1/C17H17ClN2O2S/c1-11-7-9-23-15(11)6-8-19-14-10-16(21)20(17(14)22)13-4-2-12(18)3-5-13/h2-5,7,9,14,19H,6,8,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9173 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -4.19679	SlogP: 3.17409	Reactive groups: 0

Topological Properties
Globularity: 0.0600487	Sterimol/B1: 3.4259	Sterimol/B2: 3.67121	Sterimol/B3: 3.89534
Sterimol/B4: 6.07554	Sterimol/L: 17.9144

Surface and Volume Properties
Accessible surface: 596.065	Positive charged surface: 288.802	Negative charged surface: 307.263	Volume: 315.875
Hydrophobic surface: 514.635	Hydrophilic surface: 81.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.