MMsINC Database Search


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MMsINC code: MMs02041420

Type: Neutral
Formula: C₁₄H₉ClN₂O₃S₂

SMILES:

Clc1sc(cc1)C(=O)Nc1sc2c(n1)cc1OCCOc1c2

InChI:

InChI=1/C14H9ClN2O3S2/c15-12-2-1-10(21-12)13(18)17-14-16-7-5-8-9(6-11(7)22-14)20-4-3-19-8/h1-2,5-6H,3-4H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0622 kcal/mol

Physical Properties
Molecular Weight: 352.822 g/mol	logS: -5.74354	SlogP: 4.0347	Reactive groups: 0

Topological Properties
Globularity: 0.00608839	Sterimol/B1: 2.85502	Sterimol/B2: 2.95563	Sterimol/B3: 2.99984
Sterimol/B4: 4.96916	Sterimol/L: 18.8509

Surface and Volume Properties
Accessible surface: 540.94	Positive charged surface: 265.859	Negative charged surface: 275.082	Volume: 280.375
Hydrophobic surface: 441.06	Hydrophilic surface: 99.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.