MMsINC Database Search


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MMsINC code: MMs03157579

Type: Neutral
Formula: C₁₉H₂₃NOS

SMILES:

S(Cc1ccc(cc1)C)CCNC(=O)CCc1ccccc1

InChI:

InChI=1/C19H23NOS/c1-16-7-9-18(10-8-16)15-22-14-13-20-19(21)12-11-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9345 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -4.7081	SlogP: 4.24359	Reactive groups: 0

Topological Properties
Globularity: 0.0219545	Sterimol/B1: 2.94883	Sterimol/B2: 3.61655	Sterimol/B3: 3.62099
Sterimol/B4: 3.96157	Sterimol/L: 22.666

Surface and Volume Properties
Accessible surface: 641.419	Positive charged surface: 404.404	Negative charged surface: 237.014	Volume: 328.375
Hydrophobic surface: 559.367	Hydrophilic surface: 82.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.