MMsINC Database Search


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MMsINC code: MMs03130195

Type: Ionized
Formula: C₁₅H₁₃N₂O₃S-

SMILES:

S(=O)(=O)([O-])c1ccc(N2N=C(CC2)c2ccccc2)cc1

InChI:

InChI=1/C15H14N2O3S/c18-21(19,20)14-8-6-13(7-9-14)17-11-10-15(16-17)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2593 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -3.53364	SlogP: 2.2051	Reactive groups: 0

Topological Properties
Globularity: 0.0119217	Sterimol/B1: 2.64562	Sterimol/B2: 3.21885	Sterimol/B3: 3.32733
Sterimol/B4: 5.55342	Sterimol/L: 16.6282

Surface and Volume Properties
Accessible surface: 519.053	Positive charged surface: 247.735	Negative charged surface: 271.318	Volume: 267.125
Hydrophobic surface: 381.676	Hydrophilic surface: 137.377

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03130194
PUBCHEM-ZINC04532254