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MMsINC code: MMs02327840

Type: Neutral
Formula: C₂₇H₃₆N₄OS

SMILES:

S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCC(=O)N1CCCCC1)cccc2

InChI:

InChI=1/C27H36N4OS/c32-27(30-15-6-1-7-16-30)13-18-29-21-19-28(20-22-29)14-8-17-31-23-9-2-4-11-25(23)33-26-12-5-3-10-24(26)31/h2-5,9-12H,1,6-8,13-22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.564 kcal/mol

Physical Properties
Molecular Weight: 464.678 g/mol	logS: -4.58924	SlogP: 4.6996	Reactive groups: 0

Topological Properties
Globularity: 0.0633524	Sterimol/B1: 2.7563	Sterimol/B2: 3.11574	Sterimol/B3: 6.21819
Sterimol/B4: 9.23415	Sterimol/L: 20.8017

Surface and Volume Properties
Accessible surface: 790.012	Positive charged surface: 571.935	Negative charged surface: 218.078	Volume: 467.375
Hydrophobic surface: 714.573	Hydrophilic surface: 75.439

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules

MMs02327841
NCID-ZINC01697227