MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00384010

Type: Neutral
Formula: C₂₂H₂₁N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1-c1cc(C)c(cc1)C)-c1cccnc1

InChI:

InChI=1/C22H21N5O2S/c1-15-7-8-18(11-16(15)2)27-21(17-5-3-9-23-12-17)25-26-22(27)30-14-20(28)24-13-19-6-4-10-29-19/h3-12H,13-14H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.566 kcal/mol

Physical Properties
Molecular Weight: 419.509 g/mol	logS: -7.39179	SlogP: 4.21404	Reactive groups: 0

Topological Properties
Globularity: 0.040564	Sterimol/B1: 2.26216	Sterimol/B2: 3.15031	Sterimol/B3: 4.86808
Sterimol/B4: 9.99345	Sterimol/L: 19.8392

Surface and Volume Properties
Accessible surface: 711.035	Positive charged surface: 433.258	Negative charged surface: 277.777	Volume: 392.125
Hydrophobic surface: 561.974	Hydrophilic surface: 149.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.