MMsINC Database Search


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MMsINC code: MMs03276880

Type: Neutral
Formula: C₁₆H₂₁NOS

SMILES:

S(Cc1c2c(nccc2)c(O)cc1)CCCCCC

InChI:

InChI=1/C16H21NOS/c1-2-3-4-5-11-19-12-13-8-9-15(18)16-14(13)7-6-10-17-16/h6-10,18H,2-5,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8814 kcal/mol

Physical Properties
Molecular Weight: 275.416 g/mol	logS: -4.65155	SlogP: 5.0203	Reactive groups: 0

Topological Properties
Globularity: 0.0339671	Sterimol/B1: 2.31387	Sterimol/B2: 3.88856	Sterimol/B3: 4.90439
Sterimol/B4: 4.94003	Sterimol/L: 18.4926

Surface and Volume Properties
Accessible surface: 562.482	Positive charged surface: 396.711	Negative charged surface: 160.388	Volume: 284.75
Hydrophobic surface: 440.047	Hydrophilic surface: 122.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.