MMsINC Database Search


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MMsINC code: MMs00265035

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

S1CCNC(=O)C1CC(=O)Nc1ccccc1

InChI:

InChI=1/C12H14N2O2S/c15-11(14-9-4-2-1-3-5-9)8-10-12(16)13-6-7-17-10/h1-5,10H,6-8H2,(H,13,16)(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9087 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -2.78218	SlogP: 1.2468	Reactive groups: 0

Topological Properties
Globularity: 0.0239855	Sterimol/B1: 2.9044	Sterimol/B2: 3.02531	Sterimol/B3: 3.25624
Sterimol/B4: 5.13762	Sterimol/L: 14.8699

Surface and Volume Properties
Accessible surface: 459.98	Positive charged surface: 300.113	Negative charged surface: 159.867	Volume: 229.5
Hydrophobic surface: 329.623	Hydrophilic surface: 130.357

Pharmacophoric Properties
Hydrogen bond donors: 2	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.