MMsINC Database Search


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MMsINC code: MMs01628613

Type: Neutral
Formula: C₁₅H₁₄N₂OS₂

SMILES:

s1cccc1C(=O)CCCSc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H14N2OS2/c18-13(14-8-4-9-19-14)7-3-10-20-15-16-11-5-1-2-6-12(11)17-15/h1-2,4-6,8-9H,3,7,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.729 kcal/mol

Physical Properties
Molecular Weight: 302.422 g/mol	logS: -5.41733	SlogP: 4.3796	Reactive groups: 0

Topological Properties
Globularity: 0.00592325	Sterimol/B1: 2.37425	Sterimol/B2: 2.37654	Sterimol/B3: 3.63338
Sterimol/B4: 4.98652	Sterimol/L: 19.1136

Surface and Volume Properties
Accessible surface: 552.473	Positive charged surface: 288.356	Negative charged surface: 264.116	Volume: 280.375
Hydrophobic surface: 431.129	Hydrophilic surface: 121.344

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.