MMsINC Database Search


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MMsINC code: MMs00518638

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ccncc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C15H18N2O2S/c1-12-3-4-15(11-13(12)2)20(18,19)17-10-7-14-5-8-16-9-6-14/h3-6,8-9,11,17H,7,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9443 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.74193	SlogP: 2.21941	Reactive groups: 0

Topological Properties
Globularity: 0.123508	Sterimol/B1: 2.95002	Sterimol/B2: 3.01584	Sterimol/B3: 4.80951
Sterimol/B4: 7.14957	Sterimol/L: 14.3873

Surface and Volume Properties
Accessible surface: 536.762	Positive charged surface: 332.871	Negative charged surface: 203.891	Volume: 275.875
Hydrophobic surface: 437.866	Hydrophilic surface: 98.896

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.