MMsINC Database Search


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MMsINC code: MMs00664697

Type: Neutral
Formula: C₂₀H₁₄ClNO₄S

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(Cc2occc2)C(=O)C=1O)c1sccc1

InChI:

InChI=1/C20H14ClNO4S/c21-13-7-5-12(6-8-13)18(23)16-17(15-4-2-10-27-15)22(20(25)19(16)24)11-14-3-1-9-26-14/h1-10,17,24H,11H2/t17-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4414 kcal/mol

Physical Properties
Molecular Weight: 399.854 g/mol	logS: -5.92303	SlogP: 5.1349	Reactive groups: 1

Topological Properties
Globularity: 0.135821	Sterimol/B1: 4.07774	Sterimol/B2: 4.16727	Sterimol/B3: 4.99431
Sterimol/B4: 5.79743	Sterimol/L: 16.6666

Surface and Volume Properties
Accessible surface: 588.382	Positive charged surface: 275.93	Negative charged surface: 312.452	Volume: 345.125
Hydrophobic surface: 470.147	Hydrophilic surface: 118.235

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00664698
CHEMBRIDGE-ZINC01121621