MMsINC Database Search


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MMsINC code: MMs01006033

Type: Neutral
Formula: C₂₁H₂₀N₄OS

SMILES:

s1cccc1Cn1c2ncccc2nc1CCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H20N4OS/c1-15-6-8-16(9-7-15)23-20(26)11-10-19-24-18-5-2-12-22-21(18)25(19)14-17-4-3-13-27-17/h2-9,12-13H,10-11,14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7385 kcal/mol

Physical Properties
Molecular Weight: 376.484 g/mol	logS: -5.4712	SlogP: 4.68719	Reactive groups: 0

Topological Properties
Globularity: 0.0533421	Sterimol/B1: 3.1927	Sterimol/B2: 4.37292	Sterimol/B3: 5.55155
Sterimol/B4: 5.93995	Sterimol/L: 18.8524

Surface and Volume Properties
Accessible surface: 654.926	Positive charged surface: 394.305	Negative charged surface: 260.622	Volume: 362.125
Hydrophobic surface: 577.101	Hydrophilic surface: 77.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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.