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MMsINC code: MMs00269410

Type: Neutral
Formula: C₁₄H₁₉N₅O₂S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)NCCN)C)c1ccc(cc1)C

InChI:

InChI=1/C14H19N5O2S/c1-10-3-5-12(6-4-10)22(20,21)19-14-17-11(2)9-13(18-14)16-8-7-15/h3-6,9H,7-8,15H2,1-2H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.08415 kcal/mol

Physical Properties
Molecular Weight: 321.405 g/mol	logS: -3.13771	SlogP: 1.26484	Reactive groups: 0

Topological Properties
Globularity: 0.168772	Sterimol/B1: 2.09671	Sterimol/B2: 3.78412	Sterimol/B3: 5.24671
Sterimol/B4: 7.98978	Sterimol/L: 15.9581

Surface and Volume Properties
Accessible surface: 565.099	Positive charged surface: 360.526	Negative charged surface: 204.573	Volume: 295.25
Hydrophobic surface: 355.938	Hydrophilic surface: 209.161

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00269411
ASINEX-ZINC02338152