MMsINC Database Search


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MMsINC code: MMs01210305

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₃S

SMILES:

Clc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)CN(S(=O)(=O)C)C1CC1

InChI:

InChI=1/C19H22ClN3O3S/c1-27(25,26)23(16-8-9-16)13-18(24)22-12-11-21-10-2-3-17(21)19(22)14-4-6-15(20)7-5-14/h2-7,10,16,19H,8-9,11-13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.14 kcal/mol

Physical Properties
Molecular Weight: 407.922 g/mol	logS: -3.00262	SlogP: 2.859	Reactive groups: 0

Topological Properties
Globularity: 0.259818	Sterimol/B1: 2.48646	Sterimol/B2: 3.85964	Sterimol/B3: 6.66625
Sterimol/B4: 8.77993	Sterimol/L: 14.0862

Surface and Volume Properties
Accessible surface: 606.787	Positive charged surface: 338.694	Negative charged surface: 268.092	Volume: 363.625
Hydrophobic surface: 494.025	Hydrophilic surface: 112.762

Pharmacophoric Properties
Hydrogen bond donors: 0	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.