MMsINC Database Search


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MMsINC code: MMs01070897

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃S

SMILES:

Clc1ccccc1CNS(=O)(=O)c1cc(ccc1CC)-c1onc(c1)C

InChI:

InChI=1/C19H19ClN2O3S/c1-3-14-8-9-15(18-10-13(2)22-25-18)11-19(14)26(23,24)21-12-16-6-4-5-7-17(16)20/h4-11,21H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5354 kcal/mol

Physical Properties
Molecular Weight: 390.891 g/mol	logS: -5.75566	SlogP: 4.61069	Reactive groups: 0

Topological Properties
Globularity: 0.099295	Sterimol/B1: 2.08881	Sterimol/B2: 4.28787	Sterimol/B3: 4.63832
Sterimol/B4: 8.8316	Sterimol/L: 18.0264

Surface and Volume Properties
Accessible surface: 621.119	Positive charged surface: 316.24	Negative charged surface: 304.879	Volume: 349
Hydrophobic surface: 517.276	Hydrophilic surface: 103.843

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.