MMsINC Database Search


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MMsINC code: MMs01634081

Type: Neutral
Formula: C₂₁H₂₆N₄O₂S

SMILES:

S=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C21H26N4O2S/c1-3-22(4-2)18-7-5-17(6-8-18)21(28)24-15-13-23(14-16-24)19-9-11-20(12-10-19)25(26)27/h5-12H,3-4,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.157 kcal/mol

Physical Properties
Molecular Weight: 398.531 g/mol	logS: -6.13957	SlogP: 3.9387	Reactive groups: 0

Topological Properties
Globularity: 0.0537728	Sterimol/B1: 2.221	Sterimol/B2: 2.70406	Sterimol/B3: 4.48395
Sterimol/B4: 9.15726	Sterimol/L: 19.9443

Surface and Volume Properties
Accessible surface: 669.868	Positive charged surface: 392.249	Negative charged surface: 277.62	Volume: 383.375
Hydrophobic surface: 457.02	Hydrophilic surface: 212.848

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.