MMsINC Database Search


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MMsINC code: MMs01278683

Type: Neutral
Formula: C₂₃H₂₁N₅OS

SMILES:

s1cccc1-c1nn(cc1C(=O)N1CCN(CC1)c1ncccc1)-c1ccccc1

InChI:

InChI=1/C23H21N5OS/c29-23(27-14-12-26(13-15-27)21-10-4-5-11-24-21)19-17-28(18-7-2-1-3-8-18)25-22(19)20-9-6-16-30-20/h1-11,16-17H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.144 kcal/mol

Physical Properties
Molecular Weight: 415.521 g/mol	logS: -4.52037	SlogP: 3.9582	Reactive groups: 0

Topological Properties
Globularity: 0.100919	Sterimol/B1: 2.60836	Sterimol/B2: 3.21862	Sterimol/B3: 5.11617
Sterimol/B4: 11.1681	Sterimol/L: 17.2522

Surface and Volume Properties
Accessible surface: 686.218	Positive charged surface: 405.858	Negative charged surface: 280.36	Volume: 391.625
Hydrophobic surface: 614.616	Hydrophilic surface: 71.602

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: 1

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Ions/Tautomers related molecules: no related molecules available.