MMsINC Database Search


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MMsINC code: MMs01031902

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃S

SMILES:

Clc1sc2cc(n(c2c1)CC)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C17H15ClN2O3S/c1-3-20-12-9-15(18)24-14(12)8-13(20)16(21)19-11-7-5-4-6-10(11)17(22)23-2/h4-9H,3H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9856 kcal/mol

Physical Properties
Molecular Weight: 362.837 g/mol	logS: -5.06874	SlogP: 4.6814	Reactive groups: 0

Topological Properties
Globularity: 0.0550421	Sterimol/B1: 1.969	Sterimol/B2: 3.54635	Sterimol/B3: 4.71176
Sterimol/B4: 7.25771	Sterimol/L: 15.9804

Surface and Volume Properties
Accessible surface: 600.052	Positive charged surface: 322.321	Negative charged surface: 277.731	Volume: 319.875
Hydrophobic surface: 523.519	Hydrophilic surface: 76.533

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.