MMsINC Database Search


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MMsINC code: MMs00055071

Type: Neutral
Formula: C₁₁H₁₆N₂S

SMILES:

S=C(Nc1ccccc1CCCC)N

InChI:

InChI=1/C11H16N2S/c1-2-3-6-9-7-4-5-8-10(9)13-11(12)14/h4-5,7-8H,2-3,6H2,1H3,(H3,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.259 kcal/mol

Physical Properties
Molecular Weight: 208.329 g/mol	logS: -4.27538	SlogP: 2.68467	Reactive groups: 0

Topological Properties
Globularity: 0.0942159	Sterimol/B1: 2.25013	Sterimol/B2: 3.95432	Sterimol/B3: 5.32401
Sterimol/B4: 5.46297	Sterimol/L: 12.4898

Surface and Volume Properties
Accessible surface: 437.496	Positive charged surface: 272.482	Negative charged surface: 165.014	Volume: 214.75
Hydrophobic surface: 279.758	Hydrophilic surface: 157.738

Pharmacophoric Properties
Hydrogen bond donors: 2	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.