MMsINC Database Search


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MMsINC code: MMs03871075

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NC(C)c1ccncc1)c1cc(ccc1C)C

InChI:

InChI=1/C15H18N2O2S/c1-11-4-5-12(2)15(10-11)20(18,19)17-13(3)14-6-8-16-9-7-14/h4-10,13,17H,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8643 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.69422	SlogP: 2.83344	Reactive groups: 0

Topological Properties
Globularity: 0.296492	Sterimol/B1: 3.52259	Sterimol/B2: 4.01069	Sterimol/B3: 5.28563
Sterimol/B4: 6.47727	Sterimol/L: 13.3072

Surface and Volume Properties
Accessible surface: 503.319	Positive charged surface: 313.381	Negative charged surface: 189.938	Volume: 274.25
Hydrophobic surface: 403.998	Hydrophilic surface: 99.321

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