MMsINC Database Search


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MMsINC code: MMs03741592

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃S

SMILES:

Clc1cccc(Oc2ccc(S(=O)(=O)NC3CCCC3)cc2)c1C#N

InChI:

InChI=1/C18H17ClN2O3S/c19-17-6-3-7-18(16(17)12-20)24-14-8-10-15(11-9-14)25(22,23)21-13-4-1-2-5-13/h3,6-11,13,21H,1-2,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8571 kcal/mol

Physical Properties
Molecular Weight: 376.864 g/mol	logS: -5.04671	SlogP: 4.22488	Reactive groups: 0

Topological Properties
Globularity: 0.0572647	Sterimol/B1: 3.14893	Sterimol/B2: 3.20935	Sterimol/B3: 4.39669
Sterimol/B4: 7.21873	Sterimol/L: 18.3897

Surface and Volume Properties
Accessible surface: 610.771	Positive charged surface: 316.28	Negative charged surface: 294.491	Volume: 330.375
Hydrophobic surface: 468.507	Hydrophilic surface: 142.264

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.