MMsINC Database Search


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MMsINC code: MMs02638573

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

s1cccc1C1NC(=O)N(C)C(C)=C1C(=O)C

InChI:

InChI=1/C12H14N2O2S/c1-7-10(8(2)15)11(9-5-4-6-17-9)13-12(16)14(7)3/h4-6,11H,1-3H3,(H,13,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2243 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -2.14878	SlogP: 2.4027	Reactive groups: 1

Topological Properties
Globularity: 0.187873	Sterimol/B1: 2.67138	Sterimol/B2: 4.01858	Sterimol/B3: 4.33658
Sterimol/B4: 5.83349	Sterimol/L: 12.0411

Surface and Volume Properties
Accessible surface: 441.064	Positive charged surface: 256.307	Negative charged surface: 184.757	Volume: 232
Hydrophobic surface: 351.843	Hydrophilic surface: 89.221

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.