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MMsINC code: MMs02331362

Type: Ionized
Formula: C₁₅H₁₅N₆O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNc1cc(nc2nccnc12)N

InChI:

InChI=1/C15H15N6O2S/c16-13-9-12(14-15(21-13)20-8-7-19-14)18-6-5-10-1-3-11(4-2-10)24(17,22)23/h1-4,7-9H,5-6H2,(H4-,16,17,18,20,21,22,23)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8134 kcal/mol

Physical Properties
Molecular Weight: 343.391 g/mol	logS: -3.04453	SlogP: 1.23317	Reactive groups: 0

Topological Properties
Globularity: 0.0416705	Sterimol/B1: 2.43778	Sterimol/B2: 4.54531	Sterimol/B3: 4.85841
Sterimol/B4: 6.0355	Sterimol/L: 18.4125

Surface and Volume Properties
Accessible surface: 584.596	Positive charged surface: 358.803	Negative charged surface: 225.793	Volume: 300.875
Hydrophobic surface: 327.225	Hydrophilic surface: 257.371

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02331361
NCID-ZINC01701950