MMsINC Database Search


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MMsINC code: MMs01641020

Type: Neutral
Formula: C₁₄H₁₅NOS₂

SMILES:

s1cccc1CNC(=O)C(Sc1ccccc1)C

InChI:

InChI=1/C14H15NOS2/c1-11(18-12-6-3-2-4-7-12)14(16)15-10-13-8-5-9-17-13/h2-9,11H,10H2,1H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2052 kcal/mol

Physical Properties
Molecular Weight: 277.412 g/mol	logS: -4.48063	SlogP: 3.8115	Reactive groups: 0

Topological Properties
Globularity: 0.0667296	Sterimol/B1: 2.03912	Sterimol/B2: 2.26895	Sterimol/B3: 4.13379
Sterimol/B4: 8.055	Sterimol/L: 15.1484

Surface and Volume Properties
Accessible surface: 510.968	Positive charged surface: 258.136	Negative charged surface: 252.832	Volume: 265.625
Hydrophobic surface: 425.574	Hydrophilic surface: 85.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.