MMsINC Database Search


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MMsINC code: MMs00627926

Type: Neutral
Formula: C₁₇H₂₁NOS

SMILES:

s1c(ccc1C)C(=O)NC(C)c1ccc(cc1)CCC

InChI:

InChI=1/C17H21NOS/c1-4-5-14-7-9-15(10-8-14)13(3)18-17(19)16-11-6-12(2)20-16/h6-11,13H,4-5H2,1-3H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2753 kcal/mol

Physical Properties
Molecular Weight: 287.427 g/mol	logS: -5.25054	SlogP: 4.59549	Reactive groups: 0

Topological Properties
Globularity: 0.0520617	Sterimol/B1: 2.63021	Sterimol/B2: 3.04265	Sterimol/B3: 3.9468
Sterimol/B4: 7.61407	Sterimol/L: 16.7447

Surface and Volume Properties
Accessible surface: 572.673	Positive charged surface: 330.475	Negative charged surface: 242.198	Volume: 297.25
Hydrophobic surface: 495.019	Hydrophilic surface: 77.654

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.