MMsINC Database Search


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MMsINC code: MMs01295538

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H19ClN2O3S/c1-13-4-8-15(9-5-13)20-18(22)17-3-2-12-21(17)25(23,24)16-10-6-14(19)7-11-16/h4-11,17H,2-3,12H2,1H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5101 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -5.05546	SlogP: 3.44022	Reactive groups: 0

Topological Properties
Globularity: 0.0917506	Sterimol/B1: 3.72586	Sterimol/B2: 3.91706	Sterimol/B3: 4.68249
Sterimol/B4: 6.51621	Sterimol/L: 18.3239

Surface and Volume Properties
Accessible surface: 613.157	Positive charged surface: 325.642	Negative charged surface: 287.515	Volume: 334.75
Hydrophobic surface: 541.922	Hydrophilic surface: 71.235

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

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.