MMsINC Database Search


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MMsINC code: MMs00537624

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

S=C(NCC=C)C(=O)Nc1ccccc1

InChI:

InChI=1/C11H12N2OS/c1-2-8-12-11(15)10(14)13-9-6-4-3-5-7-9/h2-7H,1,8H2,(H,12,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3969 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -3.49073	SlogP: 1.7281	Reactive groups: 0

Topological Properties
Globularity: 0.02747	Sterimol/B1: 2.097	Sterimol/B2: 3.60121	Sterimol/B3: 4.06356
Sterimol/B4: 5.01036	Sterimol/L: 15.3359

Surface and Volume Properties
Accessible surface: 452.045	Positive charged surface: 237.134	Negative charged surface: 214.911	Volume: 212.875
Hydrophobic surface: 273.618	Hydrophilic surface: 178.427

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.