MMsINC Database Search


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MMsINC code: MMs02150662

Type: Neutral
Formula: C₁₉H₁₅N₅O₄S

SMILES:

S(=O)(=O)(Nc1noc(c1)C)c1ccc(NC(=O)c2cc3nccnc3cc2)cc1

InChI:

InChI=1/C19H15N5O4S/c1-12-10-18(23-28-12)24-29(26,27)15-5-3-14(4-6-15)22-19(25)13-2-7-16-17(11-13)21-9-8-20-16/h2-11H,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4856 kcal/mol

Physical Properties
Molecular Weight: 409.426 g/mol	logS: -3.58691	SlogP: 2.97932	Reactive groups: 0

Topological Properties
Globularity: 0.0290635	Sterimol/B1: 2.10902	Sterimol/B2: 2.57841	Sterimol/B3: 4.38303
Sterimol/B4: 9.16588	Sterimol/L: 18.5939

Surface and Volume Properties
Accessible surface: 650.272	Positive charged surface: 360.654	Negative charged surface: 289.618	Volume: 347.125
Hydrophobic surface: 468.7	Hydrophilic surface: 181.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.