MMsINC Database Search


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MMsINC code: MMs01281316

Type: Neutral
Formula: C₁₆H₁₈ClNO₂S

SMILES:

Clc1c2c(sc1C(=O)N1CCCCC1C)cc(OC)cc2

InChI:

InChI=1/C16H18ClNO2S/c1-10-5-3-4-8-18(10)16(19)15-14(17)12-7-6-11(20-2)9-13(12)21-15/h6-7,9-10H,3-5,8H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.024 kcal/mol

Physical Properties
Molecular Weight: 323.844 g/mol	logS: -4.9444	SlogP: 4.5779	Reactive groups: 0

Topological Properties
Globularity: 0.042199	Sterimol/B1: 2.90161	Sterimol/B2: 2.90633	Sterimol/B3: 3.66888
Sterimol/B4: 6.50646	Sterimol/L: 16.461

Surface and Volume Properties
Accessible surface: 530.939	Positive charged surface: 336.166	Negative charged surface: 189.346	Volume: 291.25
Hydrophobic surface: 487.208	Hydrophilic surface: 43.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.