MMsINC Database Search


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MMsINC code: MMs01307539

Type: Neutral
Formula: C₁₁H₁₄N₂S

SMILES:

s1c2c(nc1NCCCC)cccc2

InChI:

InChI=1/C11H14N2S/c1-2-3-8-12-11-13-9-6-4-5-7-10(9)14-11/h4-7H,2-3,8H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7545 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.51239	SlogP: 3.5083	Reactive groups: 0

Topological Properties
Globularity: 0.0141098	Sterimol/B1: 2.37616	Sterimol/B2: 2.37695	Sterimol/B3: 3.82688
Sterimol/B4: 4.07573	Sterimol/L: 15.578

Surface and Volume Properties
Accessible surface: 441.008	Positive charged surface: 282.945	Negative charged surface: 158.063	Volume: 207.375
Hydrophobic surface: 358.429	Hydrophilic surface: 82.579

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.