MMsINC Database Search


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MMsINC code: MMs03414840

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S=C(Nc1ccccc1C(O)=O)NC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H18N2O3S/c1-11(2)12-7-9-13(10-8-12)16(21)20-18(24)19-15-6-4-3-5-14(15)17(22)23/h3-11H,1-2H3,(H,22,23)(H2,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.666 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -6.29212	SlogP: 3.635	Reactive groups: 0

Topological Properties
Globularity: 0.0297113	Sterimol/B1: 2.53035	Sterimol/B2: 4.08915	Sterimol/B3: 4.20102
Sterimol/B4: 5.83638	Sterimol/L: 18.3019

Surface and Volume Properties
Accessible surface: 597.263	Positive charged surface: 340.603	Negative charged surface: 256.66	Volume: 318.375
Hydrophobic surface: 373.394	Hydrophilic surface: 223.869

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

MMs03414841
PUBCHEM-ZINC05847856