MMsINC Database Search


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MMsINC code: MMs01858608

Type: Neutral
Formula: C₂₁H₂₀N₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CC=C)c1N)cccc3)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H20N4O2S/c1-4-11-25-20(22)19(28(26,27)15-10-9-13(2)14(3)12-15)18-21(25)24-17-8-6-5-7-16(17)23-18/h4-10,12H,1,11,22H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.088 kcal/mol

Physical Properties
Molecular Weight: 392.483 g/mol	logS: -5.98717	SlogP: 4.06874	Reactive groups: 0

Topological Properties
Globularity: 0.0972626	Sterimol/B1: 2.22513	Sterimol/B2: 5.92448	Sterimol/B3: 6.09716
Sterimol/B4: 7.65717	Sterimol/L: 14.9519

Surface and Volume Properties
Accessible surface: 645.937	Positive charged surface: 358.581	Negative charged surface: 287.356	Volume: 363.5
Hydrophobic surface: 476.129	Hydrophilic surface: 169.808

Pharmacophoric Properties
Hydrogen bond donors: 1	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.