MMsINC Database Search


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MMsINC code: MMs02625643

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

s1c2c(NCCNC2=O)c2cc(OC)ccc12

InChI:

InChI=1/C12H12N2O2S/c1-16-7-2-3-9-8(6-7)10-11(17-9)12(15)14-5-4-13-10/h2-3,6,13H,4-5H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6041 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -3.18004	SlogP: 2.0652	Reactive groups: 0

Topological Properties
Globularity: 0.0229399	Sterimol/B1: 2.72267	Sterimol/B2: 3.00477	Sterimol/B3: 3.01877
Sterimol/B4: 5.77096	Sterimol/L: 13.6019

Surface and Volume Properties
Accessible surface: 434.968	Positive charged surface: 294.024	Negative charged surface: 135.408	Volume: 219.625
Hydrophobic surface: 327.496	Hydrophilic surface: 107.472

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.