MMsINC Database Search


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MMsINC code: MMs01527451

Type: Neutral
Formula: C₁₄H₂₀N₂S

SMILES:

S1CCCN=C1Nc1ccc(cc1)CCCC

InChI:

InChI=1/C14H20N2S/c1-2-3-5-12-6-8-13(9-7-12)16-14-15-10-4-11-17-14/h6-9H,2-5,10-11H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9099 kcal/mol

Physical Properties
Molecular Weight: 248.394 g/mol	logS: -5.09977	SlogP: 3.93397	Reactive groups: 0

Topological Properties
Globularity: 0.0459742	Sterimol/B1: 2.37793	Sterimol/B2: 3.47538	Sterimol/B3: 4.28148
Sterimol/B4: 4.69128	Sterimol/L: 16.8859

Surface and Volume Properties
Accessible surface: 510.842	Positive charged surface: 375.495	Negative charged surface: 135.347	Volume: 258.375
Hydrophobic surface: 422.765	Hydrophilic surface: 88.077

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.