MMsINC Database Search


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MMsINC code: MMs03562004

Type: Neutral
Formula: C₁₆H₁₅Cl₂N₃O₅S

SMILES:

Clc1cc(Cl)cnc1NC(=O)C(OC(=O)c1cc(NS(=O)(=O)C)ccc1)C

InChI:

InChI=1/C16H15Cl2N3O5S/c1-9(15(22)20-14-13(18)7-11(17)8-19-14)26-16(23)10-4-3-5-12(6-10)21-27(2,24)25/h3-9,21H,1-2H3,(H,19,20,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3152 kcal/mol

Physical Properties
Molecular Weight: 432.284 g/mol	logS: -4.44993	SlogP: 2.9439	Reactive groups: 0

Topological Properties
Globularity: 0.0310458	Sterimol/B1: 2.32362	Sterimol/B2: 2.43326	Sterimol/B3: 4.73132
Sterimol/B4: 6.69422	Sterimol/L: 20.5765

Surface and Volume Properties
Accessible surface: 663.098	Positive charged surface: 307.953	Negative charged surface: 355.145	Volume: 346.375
Hydrophobic surface: 474.74	Hydrophilic surface: 188.358

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.