MMsINC Database Search


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MMsINC code: MMs02111214

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

S(CCNC(=O)Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H19NOS/c1-14-7-9-16(10-8-14)20-12-11-18-17(19)13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3023 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -4.88214	SlogP: 3.44599	Reactive groups: 0

Topological Properties
Globularity: 0.0284599	Sterimol/B1: 2.63145	Sterimol/B2: 3.61594	Sterimol/B3: 3.61903
Sterimol/B4: 5.26205	Sterimol/L: 19.9235

Surface and Volume Properties
Accessible surface: 573.653	Positive charged surface: 344.35	Negative charged surface: 229.304	Volume: 294.25
Hydrophobic surface: 496.205	Hydrophilic surface: 77.448

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.