MMsINC Database Search


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MMsINC code: MMs00783490

Type: Neutral
Formula: C₂₁H₂₁N₃OS

SMILES:

s1cc(C(=O)N2CCN(CC2)c2ncccc2)c(-c2ccccc2)c1C

InChI:

InChI=1/C21H21N3OS/c1-16-20(17-7-3-2-4-8-17)18(15-26-16)21(25)24-13-11-23(12-14-24)19-9-5-6-10-22-19/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.945 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -4.74225	SlogP: 4.08092	Reactive groups: 0

Topological Properties
Globularity: 0.113696	Sterimol/B1: 2.51082	Sterimol/B2: 3.96364	Sterimol/B3: 6.17541
Sterimol/B4: 7.4003	Sterimol/L: 15.9826

Surface and Volume Properties
Accessible surface: 608.584	Positive charged surface: 381.684	Negative charged surface: 226.9	Volume: 351
Hydrophobic surface: 565.06	Hydrophilic surface: 43.524

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.