MMsINC Database Search


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MMsINC code: MMs02285041

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

S1CCC(=O)Nc2c(NC(=O)CC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.185 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -2.69362	SlogP: 2.0906	Reactive groups: 0

Topological Properties
Globularity: 0.0820283	Sterimol/B1: 2.64588	Sterimol/B2: 3.46084	Sterimol/B3: 4.10167
Sterimol/B4: 5.11586	Sterimol/L: 11.9918

Surface and Volume Properties
Accessible surface: 420.361	Positive charged surface: 276.554	Negative charged surface: 143.808	Volume: 224.875
Hydrophobic surface: 322.137	Hydrophilic surface: 98.224

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.