MMsINC Database Search


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MMsINC code: MMs01391619

Type: Neutral
Formula: C₁₉H₁₉N₅O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc(N(C)C)ccc2)cc1

InChI:

InChI=1/C19H19N5O3S/c1-24(2)16-6-3-5-14(13-16)18(25)22-15-7-9-17(10-8-15)28(26,27)23-19-20-11-4-12-21-19/h3-13H,1-2H3,(H,22,25)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0386 kcal/mol

Physical Properties
Molecular Weight: 397.459 g/mol	logS: -4.44872	SlogP: 2.5957	Reactive groups: 0

Topological Properties
Globularity: 0.0236437	Sterimol/B1: 3.20593	Sterimol/B2: 4.06033	Sterimol/B3: 4.75254
Sterimol/B4: 5.71427	Sterimol/L: 19.7985

Surface and Volume Properties
Accessible surface: 645.964	Positive charged surface: 421.99	Negative charged surface: 223.974	Volume: 354.625
Hydrophobic surface: 496.543	Hydrophilic surface: 149.421

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.