MMsINC Database Search


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MMsINC code: MMs00653397

Type: Neutral
Formula: C₁₃H₁₄N₂OS

SMILES:

s1cc(cc1C)C(=O)NC(C)c1ccncc1

InChI:

InChI=1/C13H14N2OS/c1-9-7-12(8-17-9)13(16)15-10(2)11-3-5-14-6-4-11/h3-8,10H,1-2H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0614 kcal/mol

Physical Properties
Molecular Weight: 246.334 g/mol	logS: -2.33512	SlogP: 3.03802	Reactive groups: 0

Topological Properties
Globularity: 0.0679469	Sterimol/B1: 3.04344	Sterimol/B2: 4.05791	Sterimol/B3: 4.10953
Sterimol/B4: 4.15602	Sterimol/L: 14.8782

Surface and Volume Properties
Accessible surface: 472.035	Positive charged surface: 274.635	Negative charged surface: 197.4	Volume: 237
Hydrophobic surface: 401.17	Hydrophilic surface: 70.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.