MMsINC Database Search


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MMsINC code: MMs01526463

Type: Neutral
Formula: C₂₁H₂₈N₂S

SMILES:

S=C(Nc1ccc(cc1)CCCC)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C21H28N2S/c1-3-5-7-17-9-13-19(14-10-17)22-21(24)23-20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.175 kcal/mol

Physical Properties
Molecular Weight: 340.535 g/mol	logS: -8.50785	SlogP: 6.18064	Reactive groups: 0

Topological Properties
Globularity: 0.0267806	Sterimol/B1: 2.66953	Sterimol/B2: 3.11209	Sterimol/B3: 4.47807
Sterimol/B4: 4.72009	Sterimol/L: 23.7796

Surface and Volume Properties
Accessible surface: 685.111	Positive charged surface: 464.746	Negative charged surface: 220.365	Volume: 363.75
Hydrophobic surface: 555.777	Hydrophilic surface: 129.334

Pharmacophoric Properties
Hydrogen bond donors: 2	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.