MMsINC Database Search


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MMsINC code: MMs00863615

Type: Neutral
Formula: C₁₈H₂₀ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)NC2CCCCC2Oc2ccccc2)cc1

InChI:

InChI=1/C18H20ClNO3S/c19-14-10-12-16(13-11-14)24(21,22)20-17-8-4-5-9-18(17)23-15-6-2-1-3-7-15/h1-3,6-7,10-13,17-18,20H,4-5,8-9H2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4252 kcal/mol

Physical Properties
Molecular Weight: 365.881 g/mol	logS: -4.75779	SlogP: 4.0085	Reactive groups: 0

Topological Properties
Globularity: 0.207578	Sterimol/B1: 3.0575	Sterimol/B2: 4.68278	Sterimol/B3: 4.81719
Sterimol/B4: 9.31979	Sterimol/L: 13.258

Surface and Volume Properties
Accessible surface: 576.188	Positive charged surface: 294.86	Negative charged surface: 281.327	Volume: 328.875
Hydrophobic surface: 501.718	Hydrophilic surface: 74.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.