MMsINC Database Search


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MMsINC code: MMs02324556

Type: Neutral
Formula: C₁₂H₁₁NOS

SMILES:

S(=O)(=[NH])(c1ccccc1)c1ccccc1

InChI:

InChI=1/C12H11NOS/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8957 kcal/mol

Physical Properties
Molecular Weight: 217.292 g/mol	logS: -3.47884	SlogP: 2.5869	Reactive groups: 0

Topological Properties
Globularity: 0.179484	Sterimol/B1: 3.11972	Sterimol/B2: 3.52972	Sterimol/B3: 4.42926
Sterimol/B4: 5.66648	Sterimol/L: 12.3316

Surface and Volume Properties
Accessible surface: 419.138	Positive charged surface: 196.284	Negative charged surface: 222.855	Volume: 205.5
Hydrophobic surface: 349.488	Hydrophilic surface: 69.65

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.