MMsINC Database Search


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MMsINC code: MMs02437802

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N\N=C/CCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H18N2O2S/c1-14-9-11-16(12-10-14)21(19,20)18-17-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-13,18H,5,8H2,1H3/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7423 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -3.92995	SlogP: 2.89189	Reactive groups: 0

Topological Properties
Globularity: 0.0865278	Sterimol/B1: 2.44594	Sterimol/B2: 2.94925	Sterimol/B3: 6.1222
Sterimol/B4: 6.23768	Sterimol/L: 17.0137

Surface and Volume Properties
Accessible surface: 574.557	Positive charged surface: 315.468	Negative charged surface: 259.088	Volume: 289.25
Hydrophobic surface: 469.941	Hydrophilic surface: 104.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.