MMsINC Database Search


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MMsINC code: MMs02777146

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₃S

SMILES:

Clc1ccc(nc1)NC(=O)c1ccc(N(S(=O)(=O)c2ccccc2)C)cc1

InChI:

InChI=1/C19H16ClN3O3S/c1-23(27(25,26)17-5-3-2-4-6-17)16-10-7-14(8-11-16)19(24)22-18-12-9-15(20)13-21-18/h2-13H,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0996 kcal/mol

Physical Properties
Molecular Weight: 401.874 g/mol	logS: -4.8797	SlogP: 3.8124	Reactive groups: 0

Topological Properties
Globularity: 0.0283517	Sterimol/B1: 2.31126	Sterimol/B2: 2.6005	Sterimol/B3: 5.12482
Sterimol/B4: 7.88882	Sterimol/L: 19.4146

Surface and Volume Properties
Accessible surface: 632.16	Positive charged surface: 324.085	Negative charged surface: 308.075	Volume: 348.875
Hydrophobic surface: 522.576	Hydrophilic surface: 109.584

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.