MMsINC Database Search


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MMsINC code: MMs01851191

Type: Neutral
Formula: C₂₀H₂₂N₄O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C20H22N4O4S/c1-2-28-19(25)15-7-11-24(12-8-15)29(26,27)17-6-3-5-16(13-17)18-14-23-10-4-9-21-20(23)22-18/h3-6,9-10,13-15H,2,7-8,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6121 kcal/mol

Physical Properties
Molecular Weight: 414.486 g/mol	logS: -4.41608	SlogP: 2.7005	Reactive groups: 0

Topological Properties
Globularity: 0.0371203	Sterimol/B1: 2.532	Sterimol/B2: 4.87645	Sterimol/B3: 5.80389
Sterimol/B4: 6.48584	Sterimol/L: 21.5705

Surface and Volume Properties
Accessible surface: 681.856	Positive charged surface: 428.493	Negative charged surface: 253.363	Volume: 371.125
Hydrophobic surface: 483.806	Hydrophilic surface: 198.05

Pharmacophoric Properties
Hydrogen bond donors: 0	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.