MMsINC Database Search


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MMsINC code: MMs02761431

Type: Neutral
Formula: C₂₁H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2oc3c(cccc3)c2C)cc1

InChI:

InChI=1/C21H18N4O4S/c1-13-11-12-22-21(23-13)25-30(27,28)16-9-7-15(8-10-16)24-20(26)19-14(2)17-5-3-4-6-18(17)29-19/h3-12H,1-2H3,(H,24,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2144 kcal/mol

Physical Properties
Molecular Weight: 422.465 g/mol	logS: -6.59342	SlogP: 3.89274	Reactive groups: 0

Topological Properties
Globularity: 0.0479933	Sterimol/B1: 2.40625	Sterimol/B2: 2.47771	Sterimol/B3: 5.61731
Sterimol/B4: 8.68859	Sterimol/L: 18.8258

Surface and Volume Properties
Accessible surface: 679.111	Positive charged surface: 391.659	Negative charged surface: 282.155	Volume: 372
Hydrophobic surface: 529.136	Hydrophilic surface: 149.975

Pharmacophoric Properties
Hydrogen bond donors: 2	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.