MMsINC Database Search


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MMsINC code: MMs02982722

Type: Neutral
Formula: C₂₆H₂₇N₃S

SMILES:

S=C(Nc1ccccc1C)N(Cc1ccccc1)Cc1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C26H27N3S/c1-3-28-18-22(23-14-8-10-16-25(23)28)19-29(17-21-12-5-4-6-13-21)26(30)27-24-15-9-7-11-20(24)2/h4-16,18H,3,17,19H2,1-2H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131 kcal/mol

Physical Properties
Molecular Weight: 413.589 g/mol	logS: -6.98317	SlogP: 7.16802	Reactive groups: 0

Topological Properties
Globularity: 0.172388	Sterimol/B1: 3.43349	Sterimol/B2: 3.96521	Sterimol/B3: 4.91444
Sterimol/B4: 10.2802	Sterimol/L: 13.9269

Surface and Volume Properties
Accessible surface: 694.328	Positive charged surface: 397.137	Negative charged surface: 292.613	Volume: 422.75
Hydrophobic surface: 618.01	Hydrophilic surface: 76.318

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.