MMsINC Database Search


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MMsINC code: MMs00128810

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S

SMILES:

S=C(Nc1cc(ccc1)C(O)=O)NCc1ccccc1

InChI:

InChI=1/C15H14N2O2S/c18-14(19)12-7-4-8-13(9-12)17-15(20)16-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19)(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8551 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -4.38213	SlogP: 3.1378	Reactive groups: 0

Topological Properties
Globularity: 0.0360495	Sterimol/B1: 2.83103	Sterimol/B2: 4.23452	Sterimol/B3: 4.49967
Sterimol/B4: 4.51928	Sterimol/L: 16.6957

Surface and Volume Properties
Accessible surface: 527.606	Positive charged surface: 291.282	Negative charged surface: 236.325	Volume: 266.5
Hydrophobic surface: 341.992	Hydrophilic surface: 185.614

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00128811
ASINEX-ZINC00411161