MMsINC Database Search


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MMsINC code: MMs00690444

Type: Neutral
Formula: C₁₇H₁₆N₂OS₃

SMILES:

S1\C(=C/C=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(CC=C)C1=S

InChI:

InChI=1/C17H16N2OS3/c1-3-11-19-16(20)14(23-17(19)21)9-10-15-18(4-2)12-7-5-6-8-13(12)22-15/h3,5-10H,1,4,11H2,2H3/b14-9-,15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.923 kcal/mol

Physical Properties
Molecular Weight: 360.526 g/mol	logS: -6.2171	SlogP: 4.3902	Reactive groups: 0

Topological Properties
Globularity: 0.0293766	Sterimol/B1: 2.39404	Sterimol/B2: 2.99823	Sterimol/B3: 3.75635
Sterimol/B4: 6.73847	Sterimol/L: 18.3251

Surface and Volume Properties
Accessible surface: 577.603	Positive charged surface: 276.151	Negative charged surface: 301.452	Volume: 323.875
Hydrophobic surface: 316.394	Hydrophilic surface: 261.209

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.