MMsINC Database Search


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MMsINC code: MMs02552408

Type: Tautomer
Formula: C₁₂H₁₄N₂S

SMILES:

s1c(ncc1CNCC)-c1ccccc1

InChI:

InChI=1/C12H14N2S/c1-2-13-8-11-9-14-12(15-11)10-6-4-3-5-7-10/h3-7,9,13H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0303 kcal/mol

Physical Properties
Molecular Weight: 218.324 g/mol	logS: -3.1608	SlogP: 3.186	Reactive groups: 0

Topological Properties
Globularity: 0.0423335	Sterimol/B1: 2.25591	Sterimol/B2: 3.37703	Sterimol/B3: 4.44021
Sterimol/B4: 4.65491	Sterimol/L: 15.9997

Surface and Volume Properties
Accessible surface: 462.499	Positive charged surface: 300.769	Negative charged surface: 161.73	Volume: 222
Hydrophobic surface: 397.492	Hydrophilic surface: 65.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02552407
OAKWOOD-ZINC04298841