MMsINC Database Search


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MMsINC code: MMs01286122

Type: Neutral
Formula: C₁₀H₁₃NOS

SMILES:

s1cccc1\C=C\C(=O)NC(C)C

InChI:

InChI=1/C10H13NOS/c1-8(2)11-10(12)6-5-9-4-3-7-13-9/h3-8H,1-2H3,(H,11,12)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.536 kcal/mol

Physical Properties
Molecular Weight: 195.286 g/mol	logS: -2.49792	SlogP: 2.2859	Reactive groups: 0

Topological Properties
Globularity: 0.0385016	Sterimol/B1: 2.39578	Sterimol/B2: 2.68758	Sterimol/B3: 3.91957
Sterimol/B4: 4.35967	Sterimol/L: 14.3334

Surface and Volume Properties
Accessible surface: 426.248	Positive charged surface: 226.839	Negative charged surface: 199.409	Volume: 196
Hydrophobic surface: 339.377	Hydrophilic surface: 86.871

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.