MMsINC Database Search


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MMsINC code: MMs02704893

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S(Cc1ccc(cc1)C)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H21NOS/c1-14-8-10-16(11-9-14)12-21-13-18(20)19-15(2)17-6-4-3-5-7-17/h3-11,15H,12-13H2,1-2H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2285 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -5.09192	SlogP: 4.46752	Reactive groups: 0

Topological Properties
Globularity: 0.0475399	Sterimol/B1: 3.03515	Sterimol/B2: 3.87272	Sterimol/B3: 4.11165
Sterimol/B4: 4.33352	Sterimol/L: 19.8493

Surface and Volume Properties
Accessible surface: 604.416	Positive charged surface: 358.882	Negative charged surface: 245.535	Volume: 310.125
Hydrophobic surface: 515.859	Hydrophilic surface: 88.557

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.