MMsINC Database Search


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MMsINC code: MMs00497346

Type: Neutral
Formula: C₁₁H₁₄N₂S

SMILES:

S1CCN=C1Nc1cc(ccc1C)C

InChI:

InChI=1/C11H14N2S/c1-8-3-4-9(2)10(7-8)13-11-12-5-6-14-11/h3-4,7H,5-6H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3749 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.51281	SlogP: 2.81814	Reactive groups: 0

Topological Properties
Globularity: 0.0639305	Sterimol/B1: 1.969	Sterimol/B2: 2.45826	Sterimol/B3: 3.42927
Sterimol/B4: 7.67886	Sterimol/L: 11.7447

Surface and Volume Properties
Accessible surface: 422.171	Positive charged surface: 283.44	Negative charged surface: 138.731	Volume: 207.75
Hydrophobic surface: 353.608	Hydrophilic surface: 68.563

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.