MMsINC Database Search


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MMsINC code: MMs00905254

Type: Neutral
Formula: C₁₄H₁₃NOS₂

SMILES:

s1c2c(cc1C(=O)NCc1ccccc1)CSC2

InChI:

InChI=1/C14H13NOS2/c16-14(15-7-10-4-2-1-3-5-10)12-6-11-8-17-9-13(11)18-12/h1-6H,7-9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8015 kcal/mol

Physical Properties
Molecular Weight: 275.396 g/mol	logS: -4.34634	SlogP: 4.2241	Reactive groups: 0

Topological Properties
Globularity: 0.0588148	Sterimol/B1: 3.16589	Sterimol/B2: 3.61714	Sterimol/B3: 3.61899
Sterimol/B4: 5.57723	Sterimol/L: 15.9339

Surface and Volume Properties
Accessible surface: 509.029	Positive charged surface: 270.524	Negative charged surface: 238.505	Volume: 253.125
Hydrophobic surface: 386.893	Hydrophilic surface: 122.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.