MMsINC Database Search


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MMsINC code: MMs01957340

Type: Ionized
Formula: C₁₆H₁₇N₄O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NCc2nc3c(n2CC)cccc3)cc1

InChI:

InChI=1/C16H17N4O2S/c1-2-20-15-6-4-3-5-14(15)19-16(20)11-18-12-7-9-13(10-8-12)23(17,21)22/h3-10,18H,2,11H2,1H3,(H-,17,21,22)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4878 kcal/mol

Physical Properties
Molecular Weight: 329.404 g/mol	logS: -3.67298	SlogP: 3.1727	Reactive groups: 0

Topological Properties
Globularity: 0.0527628	Sterimol/B1: 2.32696	Sterimol/B2: 3.47322	Sterimol/B3: 3.55238
Sterimol/B4: 6.39394	Sterimol/L: 17.9528

Surface and Volume Properties
Accessible surface: 560.813	Positive charged surface: 292.553	Negative charged surface: 268.26	Volume: 302.875
Hydrophobic surface: 396.678	Hydrophilic surface: 164.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01957339
IBS-ZINC06173421