MMsINC Database Search


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MMsINC code: MMs03678632

Type: Neutral
Formula: C₁₃H₁₆N₂S

SMILES:

s1cc(c2c1cccc2)CN1CCNCC1

InChI:

InChI=1/C13H16N2S/c1-2-4-13-12(3-1)11(10-16-13)9-15-7-5-14-6-8-15/h1-4,10,14H,5-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5032 kcal/mol

Physical Properties
Molecular Weight: 232.351 g/mol	logS: -2.67254	SlogP: 2.5729	Reactive groups: 0

Topological Properties
Globularity: 0.115433	Sterimol/B1: 2.51147	Sterimol/B2: 2.52283	Sterimol/B3: 4.29018
Sterimol/B4: 6.54282	Sterimol/L: 12.6142

Surface and Volume Properties
Accessible surface: 439.229	Positive charged surface: 289.608	Negative charged surface: 146.853	Volume: 230.875
Hydrophobic surface: 399.717	Hydrophilic surface: 39.512

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

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Ions/Tautomers related molecules

MMs03678633
PUBCHEM-ZINC06345142