MMsINC Database Search


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MMsINC code: MMs01066364

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃S

SMILES:

Clc1ccc(cc1)CCNS(=O)(=O)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C18H17ClN2O3S/c1-13-12-18(24-21-13)15-4-8-17(9-5-15)25(22,23)20-11-10-14-2-6-16(19)7-3-14/h2-9,12,20H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6526 kcal/mol

Physical Properties
Molecular Weight: 376.864 g/mol	logS: -5.14144	SlogP: 3.82439	Reactive groups: 0

Topological Properties
Globularity: 0.0658933	Sterimol/B1: 3.75927	Sterimol/B2: 3.76411	Sterimol/B3: 4.25378
Sterimol/B4: 8.82331	Sterimol/L: 16.9478

Surface and Volume Properties
Accessible surface: 637.074	Positive charged surface: 297.238	Negative charged surface: 339.836	Volume: 333
Hydrophobic surface: 527.033	Hydrophilic surface: 110.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.