MMsINC Database Search


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MMsINC code: MMs00703372

Type: Neutral
Formula: C₁₈H₁₇NOS₂

SMILES:

s1c2cc(OCC)ccc2nc1SC\C=C\c1ccccc1

InChI:

InChI=1/C18H17NOS2/c1-2-20-15-10-11-16-17(13-15)22-18(19-16)21-12-6-9-14-7-4-3-5-8-14/h3-11,13H,2,12H2,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5521 kcal/mol

Physical Properties
Molecular Weight: 327.472 g/mol	logS: -6.34444	SlogP: 5.5005	Reactive groups: 0

Topological Properties
Globularity: 0.0166486	Sterimol/B1: 2.85398	Sterimol/B2: 3.19094	Sterimol/B3: 3.41025
Sterimol/B4: 5.09652	Sterimol/L: 21.6864

Surface and Volume Properties
Accessible surface: 611.478	Positive charged surface: 336.576	Negative charged surface: 274.901	Volume: 315.125
Hydrophobic surface: 506.793	Hydrophilic surface: 104.685

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.