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MMsINC code: MMs02935388

Type: Neutral
Formula: C₁₅H₁₈N₆O₂S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)N2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C15H18N6O2S2/c16-25(22,23)13-4-2-12(3-5-13)19-15(24)21-10-8-20(9-11-21)14-17-6-1-7-18-14/h1-7H,8-11H2,(H,19,24)(H2,16,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6275 kcal/mol

Physical Properties
Molecular Weight: 378.481 g/mol	logS: -4.37758	SlogP: 0.643	Reactive groups: 0

Topological Properties
Globularity: 0.0713381	Sterimol/B1: 3.36494	Sterimol/B2: 3.85935	Sterimol/B3: 4.08383
Sterimol/B4: 7.96895	Sterimol/L: 17.789

Surface and Volume Properties
Accessible surface: 598.991	Positive charged surface: 383.078	Negative charged surface: 215.913	Volume: 325.25
Hydrophobic surface: 355.015	Hydrophilic surface: 243.976

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

MMs02935389
PUBCHEM-ZINC02841429