MMsINC Database Search


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MMsINC code: MMs02714328

Type: Neutral
Formula: C₁₇H₁₆ClNO₃S

SMILES:

Clc1ccc(NC(=O)CCSc2ccccc2)cc1C(OC)=O

InChI:

InChI=1/C17H16ClNO3S/c1-22-17(21)14-11-12(7-8-15(14)18)19-16(20)9-10-23-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2497 kcal/mol

Physical Properties
Molecular Weight: 349.838 g/mol	logS: -5.40065	SlogP: 4.2475	Reactive groups: 0

Topological Properties
Globularity: 0.0237135	Sterimol/B1: 2.01793	Sterimol/B2: 2.49029	Sterimol/B3: 3.59223
Sterimol/B4: 8.93325	Sterimol/L: 18.4108

Surface and Volume Properties
Accessible surface: 609.336	Positive charged surface: 349.616	Negative charged surface: 259.72	Volume: 314.875
Hydrophobic surface: 501.944	Hydrophilic surface: 107.392

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.