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MMsINC code: MMs00986341

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂S

SMILES:

Clc1cc2c(N(C)C(=O)C=C2SCC(=O)NC(C)C)cc1

InChI:

InChI=1/C15H17ClN2O2S/c1-9(2)17-14(19)8-21-13-7-15(20)18(3)12-5-4-10(16)6-11(12)13/h4-7,9H,8H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7353 kcal/mol

Physical Properties
Molecular Weight: 324.832 g/mol	logS: -4.72791	SlogP: 2.9151	Reactive groups: 0

Topological Properties
Globularity: 0.0243229	Sterimol/B1: 2.13229	Sterimol/B2: 4.45566	Sterimol/B3: 5.66947
Sterimol/B4: 5.75109	Sterimol/L: 16.3286

Surface and Volume Properties
Accessible surface: 558.993	Positive charged surface: 319.17	Negative charged surface: 239.823	Volume: 291.75
Hydrophobic surface: 404.219	Hydrophilic surface: 154.774

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.