MMsINC Database Search


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MMsINC code: MMs00714928

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

S(C(C(=O)NCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19NOS/c1-2-13-18-17(19)16(14-9-5-3-6-10-14)20-15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3458 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -4.87573	SlogP: 4.1417	Reactive groups: 0

Topological Properties
Globularity: 0.142927	Sterimol/B1: 2.23859	Sterimol/B2: 3.20051	Sterimol/B3: 4.12233
Sterimol/B4: 10.0136	Sterimol/L: 13.9262

Surface and Volume Properties
Accessible surface: 558.598	Positive charged surface: 325.705	Negative charged surface: 232.893	Volume: 292
Hydrophobic surface: 482.666	Hydrophilic surface: 75.932

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