MMsINC Database Search


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MMsINC code: MMs03170242

Type: Neutral
Formula: C₁₉H₁₆N₂OS₃

SMILES:

S1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(c2cc(ccc2)C)C1=S

InChI:

InChI=1/C19H16N2OS3/c1-3-20-14-9-4-5-10-15(14)24-18(20)16-17(22)21(19(23)25-16)13-8-6-7-12(2)11-13/h4-11H,3H2,1-2H3/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.609 kcal/mol

Physical Properties
Molecular Weight: 384.548 g/mol	logS: -7.51283	SlogP: 5.16102	Reactive groups: 0

Topological Properties
Globularity: 0.0639826	Sterimol/B1: 2.93549	Sterimol/B2: 3.77721	Sterimol/B3: 4.5881
Sterimol/B4: 7.82304	Sterimol/L: 17.491

Surface and Volume Properties
Accessible surface: 607.834	Positive charged surface: 309.138	Negative charged surface: 298.696	Volume: 345.125
Hydrophobic surface: 423.16	Hydrophilic surface: 184.674

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.