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MMsINC code: MMs02935389

Type: Ionized
Formula: C₁₅H₁₇N₆O₂S₂-

SMILES:

S(=O)([O-])(=[NH])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,(H3,16,19,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1909 kcal/mol

Physical Properties
Molecular Weight: 377.473 g/mol	logS: -4.40197	SlogP: 0.9672	Reactive groups: 0

Topological Properties
Globularity: 0.0800141	Sterimol/B1: 3.36901	Sterimol/B2: 3.41061	Sterimol/B3: 3.95985
Sterimol/B4: 8.56069	Sterimol/L: 17.3651

Surface and Volume Properties
Accessible surface: 605.067	Positive charged surface: 354.979	Negative charged surface: 250.088	Volume: 329.375
Hydrophobic surface: 381.863	Hydrophilic surface: 223.204

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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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Parent related molecule:

MMs02935388
PUBCHEM-ZINC02841429