MMsINC Database Search


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MMsINC code: MMs02639832

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S=C1N(C(=O)/C(/N1C)=C/c1ccc(O)cc1)C1CCCCC1

InChI:

InChI=1/C17H20N2O2S/c1-18-15(11-12-7-9-14(20)10-8-12)16(21)19(17(18)22)13-5-3-2-4-6-13/h7-11,13,20H,2-6H2,1H3/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0804 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -4.84886	SlogP: 3.1247	Reactive groups: 0

Topological Properties
Globularity: 0.0806546	Sterimol/B1: 1.99197	Sterimol/B2: 3.06676	Sterimol/B3: 4.14393
Sterimol/B4: 8.50488	Sterimol/L: 15.0675

Surface and Volume Properties
Accessible surface: 539.349	Positive charged surface: 362.763	Negative charged surface: 176.586	Volume: 302.125
Hydrophobic surface: 422.498	Hydrophilic surface: 116.851

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

MMs02639833
PUBCHEM-ZINC00210417