MMsINC Database Search


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MMsINC code: MMs01004833

Type: Neutral
Formula: C₁₅H₁₅NOS₂

SMILES:

s1c2c(cc1C(=O)NC(C)c1ccccc1)CSC2

InChI:

InChI=1/C15H15NOS2/c1-10(11-5-3-2-4-6-11)16-15(17)13-7-12-8-18-9-14(12)19-13/h2-7,10H,8-9H2,1H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.356 kcal/mol

Physical Properties
Molecular Weight: 289.423 g/mol	logS: -4.67355	SlogP: 4.6142	Reactive groups: 0

Topological Properties
Globularity: 0.0576021	Sterimol/B1: 2.22542	Sterimol/B2: 2.30742	Sterimol/B3: 4.71831
Sterimol/B4: 6.3651	Sterimol/L: 15.8441

Surface and Volume Properties
Accessible surface: 527.032	Positive charged surface: 278.12	Negative charged surface: 248.912	Volume: 270.125
Hydrophobic surface: 399.392	Hydrophilic surface: 127.64

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.