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MMsINC code: MMs00273976

Type: Ionized
Formula: C₁₅H₁₂ClN₂O₅S-

SMILES:

ClC=1CSC2N(C(=O)C2NC(=O)COc2ccccc2)C=1C(=O)[O-]

InChI:

InChI=1/C15H13ClN2O5S/c16-9-7-24-14-11(13(20)18(14)12(9)15(21)22)17-10(19)6-23-8-4-2-1-3-5-8/h1-5,11,14H,6-7H2,(H,17,19)(H,21,22)/p-1/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1748 kcal/mol

Physical Properties
Molecular Weight: 367.789 g/mol	logS: -4.50319	SlogP: -0.2255	Reactive groups: 0

Topological Properties
Globularity: 0.0388558	Sterimol/B1: 3.19911	Sterimol/B2: 4.36499	Sterimol/B3: 4.39318
Sterimol/B4: 4.48917	Sterimol/L: 18.1435

Surface and Volume Properties
Accessible surface: 586.469	Positive charged surface: 237.49	Negative charged surface: 320.005	Volume: 303.625
Hydrophobic surface: 364.718	Hydrophilic surface: 221.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00273975
ASINEX-ZINC02503027