MMsINC Database Search


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MMsINC code: MMs00917389

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)NCCCC(=O)NCc1ccccc1

InChI:

InChI=1/C15H18N2O3S2/c18-14(16-12-13-6-2-1-3-7-13)8-4-10-17-22(19,20)15-9-5-11-21-15/h1-3,5-7,9,11,17H,4,8,10,12H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5299 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -3.21203	SlogP: 2.3894	Reactive groups: 0

Topological Properties
Globularity: 0.0437084	Sterimol/B1: 3.29295	Sterimol/B2: 3.84737	Sterimol/B3: 3.94606
Sterimol/B4: 5.41138	Sterimol/L: 18.2406

Surface and Volume Properties
Accessible surface: 602.153	Positive charged surface: 323.214	Negative charged surface: 278.94	Volume: 304.125
Hydrophobic surface: 466.073	Hydrophilic surface: 136.08

Pharmacophoric Properties
Hydrogen bond donors: 2	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.