MMsINC Database Search


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MMsINC code: MMs00629068

Type: Neutral
Formula: C₁₃H₁₇NOS

SMILES:

s1cccc1\C=C\C(=O)NC1CCCCC1

InChI:

InChI=1/C13H17NOS/c15-13(9-8-12-7-4-10-16-12)14-11-5-2-1-3-6-11/h4,7-11H,1-3,5-6H2,(H,14,15)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7063 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -3.31464	SlogP: 3.2102	Reactive groups: 0

Topological Properties
Globularity: 0.0395339	Sterimol/B1: 3.18806	Sterimol/B2: 3.22295	Sterimol/B3: 3.23499
Sterimol/B4: 3.749	Sterimol/L: 16.2072

Surface and Volume Properties
Accessible surface: 476.261	Positive charged surface: 284.736	Negative charged surface: 191.525	Volume: 236
Hydrophobic surface: 433.15	Hydrophilic surface: 43.111

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.