MMsINC Database Search


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MMsINC code: MMs02333132

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(C(c1ccccc1)c1ccccc1)CCC(N)C(O)=O

InChI:

InChI=1/C17H19NO2S/c18-15(17(19)20)11-12-21-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12,18H2,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5051 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.00719	SlogP: 3.4067	Reactive groups: 0

Topological Properties
Globularity: 0.155596	Sterimol/B1: 2.54271	Sterimol/B2: 3.71947	Sterimol/B3: 4.09432
Sterimol/B4: 8.02705	Sterimol/L: 15.1469

Surface and Volume Properties
Accessible surface: 564.328	Positive charged surface: 334.045	Negative charged surface: 230.283	Volume: 296.875
Hydrophobic surface: 396.172	Hydrophilic surface: 168.156

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.