MMsINC Database Search


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MMsINC code: MMs02556674

Type: Neutral
Formula: C₂₀H₂₀N₄O₆S

SMILES:

S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2c(OC)cccc2OC)cc1

InChI:

InChI=1/C20H20N4O6S/c1-28-15-5-4-6-16(29-2)19(15)20(25)23-13-7-9-14(10-8-13)31(26,27)24-17-11-18(30-3)22-12-21-17/h4-12H,1-3H3,(H,23,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4981 kcal/mol

Physical Properties
Molecular Weight: 444.468 g/mol	logS: -4.69323	SlogP: 2.5555	Reactive groups: 0

Topological Properties
Globularity: 0.106399	Sterimol/B1: 2.44155	Sterimol/B2: 2.49512	Sterimol/B3: 6.59263
Sterimol/B4: 8.30669	Sterimol/L: 18.6101

Surface and Volume Properties
Accessible surface: 711.888	Positive charged surface: 493.989	Negative charged surface: 217.899	Volume: 383.375
Hydrophobic surface: 523.885	Hydrophilic surface: 188.003

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.