MMsINC Database Search


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MMsINC code: MMs00288760

Type: Neutral
Formula: C₁₀H₁₆N₂OS

SMILES:

s1cccc1C(N1CCOCC1)CN

InChI:

InChI=1/C10H16N2OS/c11-8-9(10-2-1-7-14-10)12-3-5-13-6-4-12/h1-2,7,9H,3-6,8,11H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3271 kcal/mol

Physical Properties
Molecular Weight: 212.317 g/mol	logS: -1.04584	SlogP: 1.1756	Reactive groups: 0

Topological Properties
Globularity: 0.207874	Sterimol/B1: 2.87013	Sterimol/B2: 3.787	Sterimol/B3: 3.88824
Sterimol/B4: 4.68946	Sterimol/L: 11.7842

Surface and Volume Properties
Accessible surface: 401.334	Positive charged surface: 293.898	Negative charged surface: 107.435	Volume: 205.125
Hydrophobic surface: 335.402	Hydrophilic surface: 65.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00288761
ASINEX-ZINC03444659