MMsINC Database Search


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MMsINC code: MMs00530103

Type: Neutral
Formula: C₁₈H₁₆ClNO₃S

SMILES:

Clc1c2c(sc1C(=O)NCCOc1ccc(OC)cc1)cccc2

InChI:

InChI=1/C18H16ClNO3S/c1-22-12-6-8-13(9-7-12)23-11-10-20-18(21)17-16(19)14-4-2-3-5-15(14)24-17/h2-9H,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.672 kcal/mol

Physical Properties
Molecular Weight: 361.849 g/mol	logS: -5.81375	SlogP: 4.3721	Reactive groups: 0

Topological Properties
Globularity: 0.0311539	Sterimol/B1: 2.41245	Sterimol/B2: 3.42335	Sterimol/B3: 4.64626
Sterimol/B4: 6.2461	Sterimol/L: 19.8073

Surface and Volume Properties
Accessible surface: 617.311	Positive charged surface: 345.351	Negative charged surface: 266.448	Volume: 323
Hydrophobic surface: 566.217	Hydrophilic surface: 51.094

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