MMsINC Database Search


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MMsINC code: MMs02163437

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂S

SMILES:

Clc1cc(ccc1)C(=O)NNC(=O)CSCc1c(cc(cc1C)C)C

InChI:

InChI=1/C19H21ClN2O2S/c1-12-7-13(2)17(14(3)8-12)10-25-11-18(23)21-22-19(24)15-5-4-6-16(20)9-15/h4-9H,10-11H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.286 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -6.73133	SlogP: 4.22606	Reactive groups: 0

Topological Properties
Globularity: 0.0583691	Sterimol/B1: 4.11283	Sterimol/B2: 4.73488	Sterimol/B3: 4.75846
Sterimol/B4: 5.56358	Sterimol/L: 21.0405

Surface and Volume Properties
Accessible surface: 664.157	Positive charged surface: 347.472	Negative charged surface: 316.685	Volume: 351.875
Hydrophobic surface: 540.024	Hydrophilic surface: 124.133

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.