MMsINC Database Search


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MMsINC code: MMs00617379

Type: Neutral
Formula: C₁₆H₁₅NOS₃

SMILES:

S1SC2=C(c3c(N(C(=O)\C=C\C)C2(C)C)cccc3)C1=S

InChI:

InChI=1/C16H15NOS3/c1-4-7-12(18)17-11-9-6-5-8-10(11)13-14(16(17,2)3)20-21-15(13)19/h4-9H,1-3H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.376 kcal/mol

Physical Properties
Molecular Weight: 333.5 g/mol	logS: -7.5505	SlogP: 4.8214	Reactive groups: 1

Topological Properties
Globularity: 0.144362	Sterimol/B1: 3.25453	Sterimol/B2: 4.43638	Sterimol/B3: 5.00337
Sterimol/B4: 5.98466	Sterimol/L: 14.0877

Surface and Volume Properties
Accessible surface: 509.674	Positive charged surface: 216.664	Negative charged surface: 293.01	Volume: 293.75
Hydrophobic surface: 378.693	Hydrophilic surface: 130.981

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.