MMsINC Database Search


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MMsINC code: MMs02108664

Type: Neutral
Formula: C₂₁H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Cc1nc(nc(N2CCCC2)c1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21N3O2S/c25-27(26,19-11-5-2-6-12-19)16-18-15-20(24-13-7-8-14-24)23-21(22-18)17-9-3-1-4-10-17/h1-6,9-12,15H,7-8,13-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.291 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -5.82596	SlogP: 3.9841	Reactive groups: 0

Topological Properties
Globularity: 0.0315166	Sterimol/B1: 2.44783	Sterimol/B2: 2.9068	Sterimol/B3: 3.70155
Sterimol/B4: 11.1237	Sterimol/L: 16.7504

Surface and Volume Properties
Accessible surface: 644.585	Positive charged surface: 386.75	Negative charged surface: 252.299	Volume: 357.875
Hydrophobic surface: 555.837	Hydrophilic surface: 88.748

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.