MMsINC Database Search


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MMsINC code: MMs00611331

Type: Neutral
Formula: C₁₃H₁₉NOS

SMILES:

s1cccc1CNC(=O)CCC1CCCC1

InChI:

InChI=1/C13H19NOS/c15-13(8-7-11-4-1-2-5-11)14-10-12-6-3-9-16-12/h3,6,9,11H,1-2,4-5,7-8,10H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1305 kcal/mol

Physical Properties
Molecular Weight: 237.367 g/mol	logS: -4.02087	SlogP: 3.6011	Reactive groups: 0

Topological Properties
Globularity: 0.0438715	Sterimol/B1: 2.31718	Sterimol/B2: 3.04023	Sterimol/B3: 4.06346
Sterimol/B4: 4.36723	Sterimol/L: 16.2935

Surface and Volume Properties
Accessible surface: 498.175	Positive charged surface: 327.509	Negative charged surface: 170.666	Volume: 243
Hydrophobic surface: 444.386	Hydrophilic surface: 53.789

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.