MMsINC Database Search


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MMsINC code: MMs01282417

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₃S₂

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)NC=1SCCN=1

InChI:

InChI=1/C15H18ClN3O3S2/c16-12-5-4-11(14(20)18-15-17-6-9-23-15)10-13(12)24(21,22)19-7-2-1-3-8-19/h4-5,10H,1-3,6-9H2,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.227 kcal/mol

Physical Properties
Molecular Weight: 387.912 g/mol	logS: -4.61177	SlogP: 2.3472	Reactive groups: 0

Topological Properties
Globularity: 0.0392583	Sterimol/B1: 3.10686	Sterimol/B2: 3.13198	Sterimol/B3: 4.47561
Sterimol/B4: 6.51025	Sterimol/L: 17.8429

Surface and Volume Properties
Accessible surface: 579.534	Positive charged surface: 353.172	Negative charged surface: 226.362	Volume: 321.875
Hydrophobic surface: 425.721	Hydrophilic surface: 153.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.