MMsINC Database Search


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MMsINC code: MMs01043745

Type: Neutral
Formula: C₁₆H₁₄ClNO₂S

SMILES:

Clc1ccc(cc1)Cn1c2cc(sc2cc1C(OC)=O)C

InChI:

InChI=1/C16H14ClNO2S/c1-10-7-13-15(21-10)8-14(16(19)20-2)18(13)9-11-3-5-12(17)6-4-11/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2642 kcal/mol

Physical Properties
Molecular Weight: 319.812 g/mol	logS: -4.54157	SlogP: 4.76592	Reactive groups: 0

Topological Properties
Globularity: 0.0976257	Sterimol/B1: 3.5597	Sterimol/B2: 3.70152	Sterimol/B3: 4.90782
Sterimol/B4: 6.9231	Sterimol/L: 13.3659

Surface and Volume Properties
Accessible surface: 525.049	Positive charged surface: 265.318	Negative charged surface: 259.731	Volume: 287.375
Hydrophobic surface: 474.717	Hydrophilic surface: 50.332

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.