MMsINC Database Search


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MMsINC code: MMs02916121

Type: Neutral
Formula: C₁₇H₁₇NOS

SMILES:

S(C(C(=O)NC1CC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17NOS/c19-17(18-14-11-12-14)16(13-7-3-1-4-8-13)20-15-9-5-2-6-10-15/h1-10,14,16H,11-12H2,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7619 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -4.89913	SlogP: 3.8941	Reactive groups: 0

Topological Properties
Globularity: 0.147149	Sterimol/B1: 3.20533	Sterimol/B2: 3.7578	Sterimol/B3: 4.30576
Sterimol/B4: 7.2704	Sterimol/L: 14.4287

Surface and Volume Properties
Accessible surface: 525.539	Positive charged surface: 283.739	Negative charged surface: 241.8	Volume: 285.125
Hydrophobic surface: 432.808	Hydrophilic surface: 92.731

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.