MMsINC Database Search


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MMsINC code: MMs02295673

Type: Neutral
Formula: C₁₇H₂₁NOS

SMILES:

s1c2c(cc1C1(NC(=O)C)CCCCCC1)cccc2

InChI:

InChI=1/C17H21NOS/c1-13(19)18-17(10-6-2-3-7-11-17)16-12-14-8-4-5-9-15(14)20-16/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5733 kcal/mol

Physical Properties
Molecular Weight: 287.427 g/mol	logS: -5.17808	SlogP: 4.8984	Reactive groups: 0

Topological Properties
Globularity: 0.128056	Sterimol/B1: 2.0036	Sterimol/B2: 3.5241	Sterimol/B3: 4.35061
Sterimol/B4: 7.80283	Sterimol/L: 14.2395

Surface and Volume Properties
Accessible surface: 505.295	Positive charged surface: 314.116	Negative charged surface: 186.142	Volume: 286.25
Hydrophobic surface: 480.614	Hydrophilic surface: 24.681

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.