MMsINC Database Search


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MMsINC code: MMs02701777

Type: Neutral
Formula: C₂₁H₂₂N₂S

SMILES:

S=C(N1CCCCC1)c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C21H22N2S/c24-21(22-13-7-2-8-14-22)19-16-23(15-17-9-3-1-4-10-17)20-12-6-5-11-18(19)20/h1,3-6,9-12,16H,2,7-8,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9008 kcal/mol

Physical Properties
Molecular Weight: 334.487 g/mol	logS: -5.60288	SlogP: 5.1174	Reactive groups: 0

Topological Properties
Globularity: 0.149272	Sterimol/B1: 2.32254	Sterimol/B2: 2.79423	Sterimol/B3: 5.50795
Sterimol/B4: 9.33125	Sterimol/L: 13.8704

Surface and Volume Properties
Accessible surface: 584.674	Positive charged surface: 353.103	Negative charged surface: 229.314	Volume: 341.75
Hydrophobic surface: 509.385	Hydrophilic surface: 75.289

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.