MMsINC Database Search


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MMsINC code: MMs00653911

Type: Neutral
Formula: C₁₈H₁₆ClNO₂S

SMILES:

Clc1c2c(sc1C(=O)NCc1ccccc1OC)cc(cc2)C

InChI:

InChI=1/C18H16ClNO2S/c1-11-7-8-13-15(9-11)23-17(16(13)19)18(21)20-10-12-5-3-4-6-14(12)22-2/h3-9H,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6217 kcal/mol

Physical Properties
Molecular Weight: 345.85 g/mol	logS: -6.21085	SlogP: 5.06812	Reactive groups: 0

Topological Properties
Globularity: 0.0886645	Sterimol/B1: 2.26343	Sterimol/B2: 3.93935	Sterimol/B3: 5.47195
Sterimol/B4: 7.0961	Sterimol/L: 16.8623

Surface and Volume Properties
Accessible surface: 588.641	Positive charged surface: 322.754	Negative charged surface: 260.851	Volume: 315.875
Hydrophobic surface: 548.591	Hydrophilic surface: 40.05

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.