MMsINC Database Search


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MMsINC code: MMs00343437

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S₂

SMILES:

s1cccc1CNCCNS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C14H18N2O2S2/c1-12-4-6-14(7-5-12)20(17,18)16-9-8-15-11-13-3-2-10-19-13/h2-7,10,15-16H,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9749 kcal/mol

Physical Properties
Molecular Weight: 310.442 g/mol	logS: -3.03829	SlogP: 2.39102	Reactive groups: 0

Topological Properties
Globularity: 0.0603387	Sterimol/B1: 2.36933	Sterimol/B2: 3.27858	Sterimol/B3: 4.33901
Sterimol/B4: 7.85231	Sterimol/L: 16.3974

Surface and Volume Properties
Accessible surface: 569.283	Positive charged surface: 309.689	Negative charged surface: 259.593	Volume: 285.25
Hydrophobic surface: 464.181	Hydrophilic surface: 105.102

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

MMs00343438
ASINEX-ZINC04498197