MMsINC Database Search


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MMsINC code: MMs03123764

Type: Neutral
Formula: C₁₈H₁₇NO₂S₂

SMILES:

S(\C=C(\OC(=S)N(C)C)/c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C18H17NO2S2/c1-19(2)18(22)21-16(14-9-5-3-6-10-14)13-23-17(20)15-11-7-4-8-12-15/h3-13H,1-2H3/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.91 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -6.36742	SlogP: 4.4217	Reactive groups: 0

Topological Properties
Globularity: 0.0367075	Sterimol/B1: 2.49171	Sterimol/B2: 2.86139	Sterimol/B3: 4.6432
Sterimol/B4: 9.81535	Sterimol/L: 16.491

Surface and Volume Properties
Accessible surface: 596.025	Positive charged surface: 346.63	Negative charged surface: 249.395	Volume: 324.375
Hydrophobic surface: 505.186	Hydrophilic surface: 90.839

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.