MMsINC Database Search


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MMsINC code: MMs03169286

Type: Neutral
Formula: C₁₄H₁₄N₂O₄S

SMILES:

S(C#N)c1cc2c(n(cc2)C2OCC(O)C(O)C2O)cc1

InChI:

InChI=1/C14H14N2O4S/c15-7-21-9-1-2-10-8(5-9)3-4-16(10)14-13(19)12(18)11(17)6-20-14/h1-5,11-14,17-19H,6H2/t11-,12-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4493 kcal/mol

Physical Properties
Molecular Weight: 306.342 g/mol	logS: -2.58811	SlogP: 0.921484	Reactive groups: 0

Topological Properties
Globularity: 0.0695964	Sterimol/B1: 3.05389	Sterimol/B2: 3.86158	Sterimol/B3: 4.12953
Sterimol/B4: 6.2644	Sterimol/L: 15.1942

Surface and Volume Properties
Accessible surface: 508.234	Positive charged surface: 295.628	Negative charged surface: 206.795	Volume: 268.25
Hydrophobic surface: 294.645	Hydrophilic surface: 213.589

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.