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MMsINC code: MMs03439394

Type: Neutral
Formula: C₂₀H₁₄ClNO₄S

SMILES:

Clc1cc(ccc1)C1N(Cc2occc2)C(=O)C(O)=C1C(=O)c1sccc1

InChI:

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


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7716 kcal/mol

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

Topological Properties
Globularity: 0.151311	Sterimol/B1: 2.49829	Sterimol/B2: 3.61951	Sterimol/B3: 4.89646
Sterimol/B4: 8.4258	Sterimol/L: 15.4095

Surface and Volume Properties
Accessible surface: 571.987	Positive charged surface: 263.377	Negative charged surface: 308.61	Volume: 342
Hydrophobic surface: 453.546	Hydrophilic surface: 118.441

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

MMs03439395
PUBCHEM-ZINC05907639