MMsINC Database Search


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MMsINC code: MMs03435436

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)(C#N)c1ccccc1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H18N2O4S/c20-14-19(16-4-2-1-3-5-16)10-12-21(13-11-19)26(24,25)17-8-6-15(7-9-17)18(22)23/h1-9H,10-13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.48 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -3.77608	SlogP: 2.63088	Reactive groups: 0

Topological Properties
Globularity: 0.0634239	Sterimol/B1: 3.70398	Sterimol/B2: 3.72778	Sterimol/B3: 4.58006
Sterimol/B4: 4.76518	Sterimol/L: 18.6976

Surface and Volume Properties
Accessible surface: 587.253	Positive charged surface: 299.835	Negative charged surface: 287.418	Volume: 331.5
Hydrophobic surface: 387.364	Hydrophilic surface: 199.889

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03435437
PUBCHEM-ZINC05899876