MMsINC Database Search


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MMsINC code: MMs02465876

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S

SMILES:

S(O)(=O)(=O)c1ccc(N=Nc2cc3CCc4c3c(ccc4)c2N)cc1

InChI:

InChI=1/C18H15N3O3S/c19-18-15-3-1-2-11-4-5-12(17(11)15)10-16(18)21-20-13-6-8-14(9-7-13)25(22,23)24/h1-3,6-10H,4-5,19H2,(H,22,23,24)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9087 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -5.77231	SlogP: 3.61694	Reactive groups: 0

Topological Properties
Globularity: 0.00953009	Sterimol/B1: 2.60208	Sterimol/B2: 2.82606	Sterimol/B3: 2.98601
Sterimol/B4: 6.48034	Sterimol/L: 18.2163

Surface and Volume Properties
Accessible surface: 576.421	Positive charged surface: 295.029	Negative charged surface: 270.32	Volume: 308.25
Hydrophobic surface: 414.436	Hydrophilic surface: 161.985

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02465877
NCID-ZINC05488251