MMsINC Database Search


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MMsINC code: MMs00263654

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NCC=C)cc1

InChI:

InChI=1/C15H19ClN2O3S/c1-2-9-17-15(19)12-7-10-18(11-8-12)22(20,21)14-5-3-13(16)4-6-14/h2-6,12H,1,7-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3046 kcal/mol

Physical Properties
Molecular Weight: 342.847 g/mol	logS: -3.01039	SlogP: 2.0429	Reactive groups: 0

Topological Properties
Globularity: 0.0532325	Sterimol/B1: 3.0676	Sterimol/B2: 3.27445	Sterimol/B3: 5.12999
Sterimol/B4: 5.21212	Sterimol/L: 18.7496

Surface and Volume Properties
Accessible surface: 578.993	Positive charged surface: 312.232	Negative charged surface: 266.761	Volume: 304
Hydrophobic surface: 424.397	Hydrophilic surface: 154.596

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.