MMsINC Database Search


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MMsINC code: MMs01043686

Type: Neutral
Formula: C₁₆H₁₄ClNO₂S

SMILES:

Clc1sc2cc(n(c2c1)Cc1ccc(cc1)C)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6136 kcal/mol

Physical Properties
Molecular Weight: 319.812 g/mol	logS: -5.01336	SlogP: 4.76592	Reactive groups: 0

Topological Properties
Globularity: 0.138012	Sterimol/B1: 2.80402	Sterimol/B2: 4.53204	Sterimol/B3: 5.57791
Sterimol/B4: 7.53704	Sterimol/L: 13.175

Surface and Volume Properties
Accessible surface: 531.761	Positive charged surface: 260.657	Negative charged surface: 271.104	Volume: 289.125
Hydrophobic surface: 480.623	Hydrophilic surface: 51.138

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.