MMsINC Database Search


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MMsINC code: MMs00088957

Type: Neutral
Formula: C₂₁H₂₆N₂S

SMILES:

S=C(NC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H26N2S/c24-21(22-20-14-8-3-9-15-20)23(16-18-10-4-1-5-11-18)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0764 kcal/mol

Physical Properties
Molecular Weight: 338.519 g/mol	logS: -5.95886	SlogP: 5.4288	Reactive groups: 0

Topological Properties
Globularity: 0.1091	Sterimol/B1: 2.75861	Sterimol/B2: 3.15225	Sterimol/B3: 4.54681
Sterimol/B4: 10.6518	Sterimol/L: 14.8539

Surface and Volume Properties
Accessible surface: 599.294	Positive charged surface: 370.14	Negative charged surface: 229.154	Volume: 354.25
Hydrophobic surface: 547.833	Hydrophilic surface: 51.461

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.