MMsINC Database Search


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MMsINC code: MMs02635700

Type: Neutral
Formula: C₁₃H₁₈N₂OS

SMILES:

S=C(Nc1ccccc1)NC(=O)CC(C)(C)C

InChI:

InChI=1/C13H18N2OS/c1-13(2,3)9-11(16)15-12(17)14-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.251 kcal/mol

Physical Properties
Molecular Weight: 250.366 g/mol	logS: -4.80525	SlogP: 2.9358	Reactive groups: 0

Topological Properties
Globularity: 0.0499664	Sterimol/B1: 2.56379	Sterimol/B2: 2.56755	Sterimol/B3: 4.14222
Sterimol/B4: 5.19884	Sterimol/L: 15.7112

Surface and Volume Properties
Accessible surface: 484.807	Positive charged surface: 301.929	Negative charged surface: 182.878	Volume: 250.125
Hydrophobic surface: 338.572	Hydrophilic surface: 146.235

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