MMsINC Database Search


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MMsINC code: MMs01611541

Type: Neutral
Formula: C₁₈H₁₉NO₂S

SMILES:

S1CCC(NC(=O)COc2ccccc2C)c2c1cccc2

InChI:

InChI=1/C18H19NO2S/c1-13-6-2-4-8-16(13)21-12-18(20)19-15-10-11-22-17-9-5-3-7-14(15)17/h2-9,15H,10-12H2,1H3,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4831 kcal/mol

Physical Properties
Molecular Weight: 313.421 g/mol	logS: -4.90821	SlogP: 3.82262	Reactive groups: 0

Topological Properties
Globularity: 0.081874	Sterimol/B1: 2.38748	Sterimol/B2: 3.95598	Sterimol/B3: 5.76782
Sterimol/B4: 5.85812	Sterimol/L: 16.4441

Surface and Volume Properties
Accessible surface: 565.84	Positive charged surface: 337.401	Negative charged surface: 228.439	Volume: 304.5
Hydrophobic surface: 487.96	Hydrophilic surface: 77.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.