MMsINC Database Search


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MMsINC code: MMs02783246

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(ccc2C)C)cc1

InChI:

InChI=1/C19H21ClN2O3S/c1-13-5-6-14(2)17(12-13)21-19(23)18-4-3-11-22(18)26(24,25)16-9-7-15(20)8-10-16/h5-10,12,18H,3-4,11H2,1-2H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4511 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -5.21593	SlogP: 3.74864	Reactive groups: 0

Topological Properties
Globularity: 0.160251	Sterimol/B1: 2.51959	Sterimol/B2: 2.83617	Sterimol/B3: 6.63324
Sterimol/B4: 6.85258	Sterimol/L: 17.2671

Surface and Volume Properties
Accessible surface: 638.627	Positive charged surface: 343.321	Negative charged surface: 295.306	Volume: 356.125
Hydrophobic surface: 578.495	Hydrophilic surface: 60.132

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.