MMsINC Database Search


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MMsINC code: MMs00515832

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃S

SMILES:

Clc1ccc(cc1)CNS(=O)(=O)c1c2c(nccc2)c(OC)cc1

InChI:

InChI=1/C17H15ClN2O3S/c1-23-15-8-9-16(14-3-2-10-19-17(14)15)24(21,22)20-11-12-4-6-13(18)7-5-12/h2-10,20H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3707 kcal/mol

Physical Properties
Molecular Weight: 362.837 g/mol	logS: -4.36397	SlogP: 3.6417	Reactive groups: 0

Topological Properties
Globularity: 0.125774	Sterimol/B1: 2.1518	Sterimol/B2: 2.78051	Sterimol/B3: 6.59981
Sterimol/B4: 6.96753	Sterimol/L: 17.1649

Surface and Volume Properties
Accessible surface: 577.517	Positive charged surface: 315.243	Negative charged surface: 260.127	Volume: 312.625
Hydrophobic surface: 472.452	Hydrophilic surface: 105.065

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.