MMsINC Database Search


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MMsINC code: MMs02239858

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S1CC2N(C1)C(=O)C(NC2=O)Cc1ccccc1

InChI:

InChI=1/C13H14N2O2S/c16-12-11-7-18-8-15(11)13(17)10(14-12)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5944 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.65412	SlogP: 0.62897	Reactive groups: 0

Topological Properties
Globularity: 0.0658337	Sterimol/B1: 2.93654	Sterimol/B2: 3.04273	Sterimol/B3: 3.63246
Sterimol/B4: 4.95783	Sterimol/L: 14.1387

Surface and Volume Properties
Accessible surface: 455.351	Positive charged surface: 258.131	Negative charged surface: 197.22	Volume: 238.75
Hydrophobic surface: 309.294	Hydrophilic surface: 146.057

Pharmacophoric Properties
Hydrogen bond donors: 1	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.