MMsINC Database Search


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MMsINC code: MMs03192064

Type: Neutral
Formula: C₁₇H₁₆ClNO₃S

SMILES:

Clc1ccc(NC(=O)CSc2ccccc2)cc1C(OCC)=O

InChI:

InChI=1/C17H16ClNO3S/c1-2-22-17(21)14-10-12(8-9-15(14)18)19-16(20)11-23-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9848 kcal/mol

Physical Properties
Molecular Weight: 349.838 g/mol	logS: -5.84594	SlogP: 4.2475	Reactive groups: 0

Topological Properties
Globularity: 0.0193641	Sterimol/B1: 2.36681	Sterimol/B2: 2.43132	Sterimol/B3: 3.33635
Sterimol/B4: 9.6889	Sterimol/L: 17.6551

Surface and Volume Properties
Accessible surface: 612.667	Positive charged surface: 333.766	Negative charged surface: 278.9	Volume: 315.5
Hydrophobic surface: 484.708	Hydrophilic surface: 127.959

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.