MMsINC Database Search


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MMsINC code: MMs00114787

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

S1CCN=C1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C11H12N2OS/c1-8-3-2-4-9(7-8)10(14)13-11-12-5-6-15-11/h2-4,7H,5-6H2,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2734 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -3.68369	SlogP: 1.82762	Reactive groups: 0

Topological Properties
Globularity: 0.0129012	Sterimol/B1: 2.38277	Sterimol/B2: 2.38586	Sterimol/B3: 2.51214
Sterimol/B4: 5.85297	Sterimol/L: 13.8885

Surface and Volume Properties
Accessible surface: 430.729	Positive charged surface: 267.944	Negative charged surface: 162.785	Volume: 209.125
Hydrophobic surface: 325.904	Hydrophilic surface: 104.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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.