MMsINC Database Search


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MMsINC code: MMs01997912

Type: Neutral
Formula: C₁₉H₁₅N₅O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(cc2)C#N)cc1

InChI:

InChI=1/C19H15N5O3S/c1-13-10-11-21-19(22-13)24-28(26,27)17-8-6-16(7-9-17)23-18(25)15-4-2-14(12-20)3-5-15/h2-11H,1H3,(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)=38.7034 kcal/mol

Physical Properties
Molecular Weight: 393.427 g/mol	logS: -5.18563	SlogP: 2.7098	Reactive groups: 0

Topological Properties
Globularity: 0.0576848	Sterimol/B1: 2.4425	Sterimol/B2: 2.49511	Sterimol/B3: 5.56285
Sterimol/B4: 8.64892	Sterimol/L: 19.2033

Surface and Volume Properties
Accessible surface: 641.14	Positive charged surface: 341.179	Negative charged surface: 299.961	Volume: 345.375
Hydrophobic surface: 418.093	Hydrophilic surface: 223.047

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.