MMsINC Database Search


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MMsINC code: MMs00919575

Type: Neutral
Formula: C₁₂H₁₇NO₂S₂

SMILES:

s1cccc1S(=O)(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C12H17NO2S2/c14-17(15,12-7-4-10-16-12)13-9-8-11-5-2-1-3-6-11/h4-5,7,10,13H,1-3,6,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.875 kcal/mol

Physical Properties
Molecular Weight: 271.405 g/mol	logS: -3.15522	SlogP: 2.9169	Reactive groups: 0

Topological Properties
Globularity: 0.0910428	Sterimol/B1: 3.1561	Sterimol/B2: 3.33178	Sterimol/B3: 4.03429
Sterimol/B4: 6.0258	Sterimol/L: 13.7408

Surface and Volume Properties
Accessible surface: 492.283	Positive charged surface: 277.758	Negative charged surface: 214.525	Volume: 248.125
Hydrophobic surface: 395.691	Hydrophilic surface: 96.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.