MMsINC Database Search


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MMsINC code: MMs00253064

Type: Neutral
Formula: C₁₈H₁₄ClNO₄S

SMILES:

Clc1ccc(cc1)C(OC(=O)c1sccc1)C(=O)NCc1occc1

InChI:

InChI=1/C18H14ClNO4S/c19-13-7-5-12(6-8-13)16(24-18(22)15-4-2-10-25-15)17(21)20-11-14-3-1-9-23-14/h1-10,16H,11H2,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7381 kcal/mol

Physical Properties
Molecular Weight: 375.832 g/mol	logS: -5.76751	SlogP: 4.5709	Reactive groups: 0

Topological Properties
Globularity: 0.0861377	Sterimol/B1: 3.42344	Sterimol/B2: 3.66038	Sterimol/B3: 3.71858
Sterimol/B4: 8.26756	Sterimol/L: 17.4745

Surface and Volume Properties
Accessible surface: 632.945	Positive charged surface: 267.628	Negative charged surface: 365.317	Volume: 327.625
Hydrophobic surface: 546.951	Hydrophilic surface: 85.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.