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MMsINC code: MMs00887978

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄S

SMILES:

Clc1ccccc1C(=O)NC1C2SCC(C)=C(N2C1=O)C(O)=O

InChI:

InChI=1/C15H13ClN2O4S/c1-7-6-23-14-10(13(20)18(14)11(7)15(21)22)17-12(19)8-4-2-3-5-9(8)16/h2-5,10,14H,6H2,1H3,(H,17,19)(H,21,22)/t10-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.017 kcal/mol

Physical Properties
Molecular Weight: 352.798 g/mol	logS: -4.08633	SlogP: 1.7121	Reactive groups: 0

Topological Properties
Globularity: 0.069754	Sterimol/B1: 3.9921	Sterimol/B2: 4.04886	Sterimol/B3: 4.92126
Sterimol/B4: 5.11199	Sterimol/L: 16.2501

Surface and Volume Properties
Accessible surface: 548.564	Positive charged surface: 256.895	Negative charged surface: 266.003	Volume: 291
Hydrophobic surface: 345.318	Hydrophilic surface: 203.246

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00887979
CHEMDIV-ZINC02786022