MMsINC Database Search


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MMsINC code: MMs02189932

Type: Ionized
Formula: C₁₇H₁₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(\N=C\c2c3c(ccc2O)cccc3)cc1

InChI:

InChI=1/C17H13N2O3S/c18-23(21,22)14-8-6-13(7-9-14)19-11-16-15-4-2-1-3-12(15)5-10-17(16)20/h1-11H,(H2-,18,19,20,21,22)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9735 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -5.07655	SlogP: 3.2676	Reactive groups: 0

Topological Properties
Globularity: 0.0464037	Sterimol/B1: 3.0042	Sterimol/B2: 3.5272	Sterimol/B3: 3.75136
Sterimol/B4: 7.17428	Sterimol/L: 16.9501

Surface and Volume Properties
Accessible surface: 553.951	Positive charged surface: 254.407	Negative charged surface: 289.584	Volume: 290.125
Hydrophobic surface: 409.637	Hydrophilic surface: 144.314

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

MMs02189931
NANOSIN-ZINC00061277