MMsINC Database Search


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MMsINC code: MMs00591052

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)NCC)cccc2

InChI:

InChI=1/C12H14N2O2S/c1-2-13-11(15)7-10-12(16)14-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,15)(H,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0743 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -3.13891	SlogP: 1.6256	Reactive groups: 0

Topological Properties
Globularity: 0.0944756	Sterimol/B1: 2.36859	Sterimol/B2: 3.82626	Sterimol/B3: 4.80328
Sterimol/B4: 6.42407	Sterimol/L: 13.545

Surface and Volume Properties
Accessible surface: 461.978	Positive charged surface: 282.218	Negative charged surface: 179.76	Volume: 231.125
Hydrophobic surface: 305.474	Hydrophilic surface: 156.504

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.