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MMsINC code: MMs00426485

Type: Ionized
Formula: C₁₈H₁₆ClN₄O₂S-

SMILES:

Clc1cc(-n2c(nnc2SCC(=O)[O-])CNc2ccc(cc2)C)ccc1

InChI:

InChI=1/C18H17ClN4O2S/c1-12-5-7-14(8-6-12)20-10-16-21-22-18(26-11-17(24)25)23(16)15-4-2-3-13(19)9-15/h2-9,20H,10-11H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4412 kcal/mol

Physical Properties
Molecular Weight: 387.871 g/mol	logS: -6.18507	SlogP: 2.94962	Reactive groups: 0

Topological Properties
Globularity: 0.0629681	Sterimol/B1: 3.33114	Sterimol/B2: 4.43445	Sterimol/B3: 4.92185
Sterimol/B4: 6.05547	Sterimol/L: 18.381

Surface and Volume Properties
Accessible surface: 624.448	Positive charged surface: 291.827	Negative charged surface: 332.621	Volume: 346
Hydrophobic surface: 448.415	Hydrophilic surface: 176.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00426484
ASINEX-ZINC04994018