MMsINC Database Search


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MMsINC code: MMs00847578

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CCN(S(=O)(=O)C)CC1

InChI:

InChI=1/C15H21ClN2O3S/c1-22(20,21)18-10-7-13(8-11-18)15(19)17-9-6-12-2-4-14(16)5-3-12/h2-5,13H,6-11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1057 kcal/mol

Physical Properties
Molecular Weight: 344.863 g/mol	logS: -2.51967	SlogP: 1.67027	Reactive groups: 0

Topological Properties
Globularity: 0.0573762	Sterimol/B1: 2.18899	Sterimol/B2: 2.59376	Sterimol/B3: 4.49964
Sterimol/B4: 5.76594	Sterimol/L: 19.1347

Surface and Volume Properties
Accessible surface: 586.61	Positive charged surface: 331.472	Negative charged surface: 255.138	Volume: 312.5
Hydrophobic surface: 480.322	Hydrophilic surface: 106.288

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.