MMsINC Database Search


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MMsINC code: MMs02633500

Type: Neutral
Formula: C₁₄H₁₄N₂O₂S

SMILES:

S(C(=O)c1ccc(OC)cc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C14H14N2O2S/c1-9-8-10(2)16-14(15-9)19-13(17)11-4-6-12(18-3)7-5-11/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3209 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -4.74325	SlogP: 3.03454	Reactive groups: 0

Topological Properties
Globularity: 0.00743644	Sterimol/B1: 2.00354	Sterimol/B2: 2.51215	Sterimol/B3: 2.51406
Sterimol/B4: 7.15097	Sterimol/L: 17.0636

Surface and Volume Properties
Accessible surface: 514.996	Positive charged surface: 323.674	Negative charged surface: 191.322	Volume: 259
Hydrophobic surface: 426.068	Hydrophilic surface: 88.928

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.