MMsINC Database Search


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MMsINC code: MMs01511077

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₃S

SMILES:

Clc1cc(ccc1)CNC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C18H21ClN2O3S/c1-3-21(4-2)25(23,24)17-10-8-15(9-11-17)18(22)20-13-14-6-5-7-16(19)12-14/h5-12H,3-4,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3574 kcal/mol

Physical Properties
Molecular Weight: 380.896 g/mol	logS: -4.60118	SlogP: 3.5669	Reactive groups: 0

Topological Properties
Globularity: 0.0591716	Sterimol/B1: 2.5696	Sterimol/B2: 2.95445	Sterimol/B3: 5.44455
Sterimol/B4: 7.07104	Sterimol/L: 18.3787

Surface and Volume Properties
Accessible surface: 635.166	Positive charged surface: 330.983	Negative charged surface: 304.183	Volume: 348.5
Hydrophobic surface: 494.147	Hydrophilic surface: 141.019

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.