MMsINC Database Search


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MMsINC code: MMs01049029

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₄S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1cc2N(CC(Oc2cc1)C)C(=O)C

InChI:

InChI=1/C16H16ClN3O4S/c1-10-9-20(11(2)21)14-7-13(4-5-15(14)24-10)25(22,23)19-16-6-3-12(17)8-18-16/h3-8,10H,9H2,1-2H3,(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7935 kcal/mol

Physical Properties
Molecular Weight: 381.84 g/mol	logS: -3.46402	SlogP: 2.6696	Reactive groups: 0

Topological Properties
Globularity: 0.103732	Sterimol/B1: 2.39087	Sterimol/B2: 3.67645	Sterimol/B3: 4.8169
Sterimol/B4: 7.4218	Sterimol/L: 15.0105

Surface and Volume Properties
Accessible surface: 579.042	Positive charged surface: 309.409	Negative charged surface: 269.633	Volume: 317.125
Hydrophobic surface: 430.05	Hydrophilic surface: 148.992

Pharmacophoric Properties
Hydrogen bond donors: 1	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.