MMsINC Database Search


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MMsINC code: MMs01630069

Type: Neutral
Formula: C₁₇H₁₈ClNOS

SMILES:

Clc1cc(ccc1NC(=O)CSCc1ccc(cc1)C)C

InChI:

InChI=1/C17H18ClNOS/c1-12-3-6-14(7-4-12)10-21-11-17(20)19-16-8-5-13(2)9-15(16)18/h3-9H,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8355 kcal/mol

Physical Properties
Molecular Weight: 319.856 g/mol	logS: -6.02888	SlogP: 5.09514	Reactive groups: 0

Topological Properties
Globularity: 0.0346753	Sterimol/B1: 2.61608	Sterimol/B2: 3.40394	Sterimol/B3: 4.04449
Sterimol/B4: 6.44324	Sterimol/L: 19.4645

Surface and Volume Properties
Accessible surface: 602.451	Positive charged surface: 331.466	Negative charged surface: 270.985	Volume: 305.5
Hydrophobic surface: 534.386	Hydrophilic surface: 68.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.