MMsINC Database Search


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MMsINC code: MMs02613982

Type: Neutral
Formula: C₂₁H₂₁N₅OS

SMILES:

s1cccc1C(=O)N1Cc2c(nc(nc2N2CCCC2)-c2ncccc2)CC1

InChI:

InChI=1/C21H21N5OS/c27-21(18-7-5-13-28-18)26-12-8-16-15(14-26)20(25-10-3-4-11-25)24-19(23-16)17-6-1-2-9-22-17/h1-2,5-7,9,13H,3-4,8,10-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.896 kcal/mol

Physical Properties
Molecular Weight: 391.499 g/mol	logS: -4.42661	SlogP: 3.66517	Reactive groups: 0

Topological Properties
Globularity: 0.0669305	Sterimol/B1: 2.56182	Sterimol/B2: 3.5352	Sterimol/B3: 3.93598
Sterimol/B4: 10.566	Sterimol/L: 17.1756

Surface and Volume Properties
Accessible surface: 654.108	Positive charged surface: 433.083	Negative charged surface: 221.026	Volume: 365.375
Hydrophobic surface: 568.82	Hydrophilic surface: 85.288

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.