MMsINC Database Search


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MMsINC code: MMs02919109

Type: Neutral
Formula: C₁₄H₂₁NOS

SMILES:

s1ccc(C)c1C(=O)NC1CCCCCCC1

InChI:

InChI=1/C14H21NOS/c1-11-9-10-17-13(11)14(16)15-12-7-5-3-2-4-6-8-12/h9-10,12H,2-8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2669 kcal/mol

Physical Properties
Molecular Weight: 251.394 g/mol	logS: -3.99973	SlogP: 3.89922	Reactive groups: 0

Topological Properties
Globularity: 0.108668	Sterimol/B1: 2.14291	Sterimol/B2: 2.94161	Sterimol/B3: 4.66495
Sterimol/B4: 5.9906	Sterimol/L: 13.6695

Surface and Volume Properties
Accessible surface: 481.78	Positive charged surface: 300.448	Negative charged surface: 181.332	Volume: 253.375
Hydrophobic surface: 454.757	Hydrophilic surface: 27.023

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.