MMsINC Database Search


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MMsINC code: MMs03210708

Type: Neutral
Formula: C₁₁H₁₄N₂O₂S

SMILES:

SC(C(=O)NC(C(=O)N)c1ccccc1)C

InChI:

InChI=1/C11H14N2O2S/c1-7(16)11(15)13-9(10(12)14)8-5-3-2-4-6-8/h2-7,9,16H,1H3,(H2,12,14)(H,13,15)/t7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6235 kcal/mol

Physical Properties
Molecular Weight: 238.311 g/mol	logS: -3.12524	SlogP: 0.743	Reactive groups: 1

Topological Properties
Globularity: 0.135809	Sterimol/B1: 2.61831	Sterimol/B2: 2.6441	Sterimol/B3: 4.70958
Sterimol/B4: 6.01432	Sterimol/L: 12.8948

Surface and Volume Properties
Accessible surface: 451.01	Positive charged surface: 251.234	Negative charged surface: 199.777	Volume: 222.625
Hydrophobic surface: 270.391	Hydrophilic surface: 180.619

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.