MMsINC Database Search


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MMsINC code: MMs00910081

Type: Neutral
Formula: C₈H₁₁NO₂S

SMILES:

S(=O)(=O)(NCc1ccccc1)C

InChI:

InChI=1/C8H11NO2S/c1-12(10,11)9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.27505 kcal/mol

Physical Properties
Molecular Weight: 185.247 g/mol	logS: -1.1669	SlogP: 1.0022	Reactive groups: 0

Topological Properties
Globularity: 0.0717557	Sterimol/B1: 2.53779	Sterimol/B2: 3.13098	Sterimol/B3: 4.00891
Sterimol/B4: 4.32779	Sterimol/L: 12.4725

Surface and Volume Properties
Accessible surface: 375.676	Positive charged surface: 201.562	Negative charged surface: 174.114	Volume: 169.75
Hydrophobic surface: 279.451	Hydrophilic surface: 96.225

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.