MMsINC Database Search


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MMsINC code: MMs03267895

Type: Neutral
Formula: C₁₀H₁₅NO₂S

SMILES:

S(=O)(=O)(NCCC)Cc1ccccc1

InChI:

InChI=1/C10H15NO2S/c1-2-8-11-14(12,13)9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1191 kcal/mol

Physical Properties
Molecular Weight: 213.301 g/mol	logS: -1.69588	SlogP: 1.7824	Reactive groups: 0

Topological Properties
Globularity: 0.0483308	Sterimol/B1: 2.50722	Sterimol/B2: 3.16991	Sterimol/B3: 4.02197
Sterimol/B4: 4.68562	Sterimol/L: 14.7612

Surface and Volume Properties
Accessible surface: 434.42	Positive charged surface: 266.049	Negative charged surface: 168.371	Volume: 204.375
Hydrophobic surface: 333.862	Hydrophilic surface: 100.558

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.