MMsINC Database Search


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MMsINC code: MMs03762694

Type: Neutral
Formula: C₈H₁₁NOS

SMILES:

S(=O)(=[NH])(C)c1ccc(cc1)C

InChI:

InChI=1/C8H11NOS/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6,9H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9806 kcal/mol

Physical Properties
Molecular Weight: 169.248 g/mol	logS: -2.1289	SlogP: 1.46602	Reactive groups: 0

Topological Properties
Globularity: 0.0679449	Sterimol/B1: 3.0798	Sterimol/B2: 3.31761	Sterimol/B3: 3.43987
Sterimol/B4: 4.1672	Sterimol/L: 11.3072

Surface and Volume Properties
Accessible surface: 361.849	Positive charged surface: 193.164	Negative charged surface: 168.685	Volume: 162.625
Hydrophobic surface: 281.639	Hydrophilic surface: 80.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.