MMsINC Database Search


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MMsINC code: MMs01957316

Type: Neutral
Formula: C₂₀H₁₅N₅O₂S

SMILES:

S(=O)(=O)(C=1c2nc3c(nc2-n2c(ncc2)C=1N)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C20H15N5O2S/c1-12-6-8-13(9-7-12)28(26,27)18-16(21)19-22-10-11-25(19)20-17(18)23-14-4-2-3-5-15(14)24-20/h2-11H,21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.496 kcal/mol

Physical Properties
Molecular Weight: 389.439 g/mol	logS: -4.13536	SlogP: 2.69572	Reactive groups: 0

Topological Properties
Globularity: 0.148474	Sterimol/B1: 2.3621	Sterimol/B2: 6.37775	Sterimol/B3: 6.38056
Sterimol/B4: 6.44323	Sterimol/L: 14.2771

Surface and Volume Properties
Accessible surface: 587.722	Positive charged surface: 338.694	Negative charged surface: 249.028	Volume: 341.5
Hydrophobic surface: 423.04	Hydrophilic surface: 164.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.