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MMsINC code: MMs00887983

Type: Ionized
Formula: C₁₅H₁₂ClN₂O₄S-

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)/p-1/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.824 kcal/mol

Physical Properties
Molecular Weight: 351.79 g/mol	logS: -4.34678	SlogP: 0.3774	Reactive groups: 0

Topological Properties
Globularity: 0.119795	Sterimol/B1: 2.87979	Sterimol/B2: 3.70649	Sterimol/B3: 4.78173
Sterimol/B4: 5.58099	Sterimol/L: 15.0319

Surface and Volume Properties
Accessible surface: 549.138	Positive charged surface: 203.285	Negative charged surface: 311.498	Volume: 293.875
Hydrophobic surface: 353.002	Hydrophilic surface: 196.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00887982
CHEMDIV-ZINC02786024