MMsINC Database Search


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MMsINC code: MMs00847847

Type: Neutral
Formula: C₁₉H₂₃NO₃S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C)CCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C19H23NO3S/c1-15-3-7-17(8-4-15)13-20-19(21)11-12-24(22,23)14-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1696 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -4.23984	SlogP: 3.45754	Reactive groups: 0

Topological Properties
Globularity: 0.0378594	Sterimol/B1: 2.11815	Sterimol/B2: 3.61418	Sterimol/B3: 3.62754
Sterimol/B4: 5.86335	Sterimol/L: 22.2167

Surface and Volume Properties
Accessible surface: 661.849	Positive charged surface: 396.469	Negative charged surface: 265.38	Volume: 337.625
Hydrophobic surface: 556.28	Hydrophilic surface: 105.569

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.