MMsINC Database Search


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MMsINC code: MMs00537775

Type: Neutral
Formula: C₁₁H₁₄N₂S

SMILES:

S1CCCN=C1Nc1ccccc1C

InChI:

InChI=1/C11H14N2S/c1-9-5-2-3-6-10(9)13-11-12-7-4-8-14-11/h2-3,5-6H,4,7-8H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2988 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.24066	SlogP: 2.89982	Reactive groups: 0

Topological Properties
Globularity: 0.0782769	Sterimol/B1: 2.00894	Sterimol/B2: 3.05749	Sterimol/B3: 3.16108
Sterimol/B4: 6.7446	Sterimol/L: 12.2605

Surface and Volume Properties
Accessible surface: 415.527	Positive charged surface: 283.224	Negative charged surface: 132.303	Volume: 207.125
Hydrophobic surface: 358.05	Hydrophilic surface: 57.477

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.