MMsINC Database Search


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MMsINC code: MMs02614642

Type: Neutral
Formula: C₂₆H₂₁N₃S

SMILES:

s1c2c(cc1-c1cnc(nc1)N(Cc1ccccc1)Cc1ccccc1)cccc2

InChI:

InChI=1/C26H21N3S/c1-3-9-20(10-4-1)18-29(19-21-11-5-2-6-12-21)26-27-16-23(17-28-26)25-15-22-13-7-8-14-24(22)30-25/h1-17H,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4249 kcal/mol

Physical Properties
Molecular Weight: 407.541 g/mol	logS: -8.2483	SlogP: 7.0979	Reactive groups: 0

Topological Properties
Globularity: 0.0513261	Sterimol/B1: 2.46725	Sterimol/B2: 2.85126	Sterimol/B3: 4.0275
Sterimol/B4: 11.8216	Sterimol/L: 17.7138

Surface and Volume Properties
Accessible surface: 686.776	Positive charged surface: 384.25	Negative charged surface: 296.822	Volume: 403.125
Hydrophobic surface: 664.563	Hydrophilic surface: 22.213

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: 0

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Ions/Tautomers related molecules: no related molecules available.