MMsINC Database Search


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MMsINC code: MMs02421087

Type: Neutral
Formula: C₁₆H₁₄N₆O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N=NC=2C=CC(=O)NC=2)cc1

InChI:

InChI=1/C16H14N6O3S/c1-11-8-9-17-16(19-11)22-26(24,25)14-5-2-12(3-6-14)20-21-13-4-7-15(23)18-10-13/h2-10H,1H3,(H,18,23)(H,17,19,22)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8213 kcal/mol

Physical Properties
Molecular Weight: 370.393 g/mol	logS: -4.099	SlogP: 2.19692	Reactive groups: 0

Topological Properties
Globularity: 0.0816837	Sterimol/B1: 2.47211	Sterimol/B2: 2.47523	Sterimol/B3: 5.62214
Sterimol/B4: 8.40693	Sterimol/L: 17.7321

Surface and Volume Properties
Accessible surface: 608.383	Positive charged surface: 335.168	Negative charged surface: 273.215	Volume: 316.625
Hydrophobic surface: 420.836	Hydrophilic surface: 187.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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: no related molecules available.