MMsINC Database Search


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MMsINC code: MMs02338458

Type: Neutral
Formula: C₁₃H₁₂N₂OS

SMILES:

S(Nc1ccccc1)NC(=O)c1ccccc1

InChI:

InChI=1/C13H12N2OS/c16-13(11-7-3-1-4-8-11)15-17-14-12-9-5-2-6-10-12/h1-10,14H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9225 kcal/mol

Physical Properties
Molecular Weight: 244.318 g/mol	logS: -4.15596	SlogP: 3.0917	Reactive groups: 0

Topological Properties
Globularity: 0.0152546	Sterimol/B1: 2.50832	Sterimol/B2: 2.83333	Sterimol/B3: 3.28265
Sterimol/B4: 4.53992	Sterimol/L: 16.6426

Surface and Volume Properties
Accessible surface: 483.413	Positive charged surface: 269.118	Negative charged surface: 214.295	Volume: 231.625
Hydrophobic surface: 418.563	Hydrophilic surface: 64.85

Pharmacophoric Properties
Hydrogen bond donors: 2	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.