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MMsINC code: MMs01725177

Type: Neutral
Formula: C₂₂H₂₉N₃S₂

SMILES:

S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)C)cc(SCC)cc2

InChI:

InChI=1/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.284 kcal/mol

Physical Properties
Molecular Weight: 399.627 g/mol	logS: -5.2352	SlogP: 5.0388	Reactive groups: 0

Topological Properties
Globularity: 0.0736964	Sterimol/B1: 1.969	Sterimol/B2: 2.99274	Sterimol/B3: 3.99751
Sterimol/B4: 13.3709	Sterimol/L: 15.9485

Surface and Volume Properties
Accessible surface: 701.184	Positive charged surface: 493.875	Negative charged surface: 207.309	Volume: 399.5
Hydrophobic surface: 591.761	Hydrophilic surface: 109.423

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

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Ions/Tautomers related molecules

MMs01725179
FDA-ZINC00538442