MMsINC Database Search


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MMsINC code: MMs00276717

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C19H18N4O3S/c1-13-5-3-4-6-17(13)18(24)22-15-7-9-16(10-8-15)27(25,26)23-19-20-12-11-14(2)21-19/h3-12H,1-2H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0107 kcal/mol

Physical Properties
Molecular Weight: 382.444 g/mol	logS: -5.30862	SlogP: 3.14654	Reactive groups: 0

Topological Properties
Globularity: 0.0577434	Sterimol/B1: 3.6627	Sterimol/B2: 4.17142	Sterimol/B3: 4.54073
Sterimol/B4: 6.78899	Sterimol/L: 18.0372

Surface and Volume Properties
Accessible surface: 628.886	Positive charged surface: 364.745	Negative charged surface: 264.141	Volume: 342.375
Hydrophobic surface: 493.196	Hydrophilic surface: 135.69

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.