MMsINC Database Search


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MMsINC code: MMs01649955

Type: Ionized
Formula: C₁₆H₁₃N₂O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)-c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C16H13N2O2S/c1-11-10-16(18-15-5-3-2-4-14(11)15)12-6-8-13(9-7-12)21(17,19)20/h2-10H,1H3,(H-,17,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5436 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -5.09352	SlogP: 3.18182	Reactive groups: 0

Topological Properties
Globularity: 0.0302819	Sterimol/B1: 2.33063	Sterimol/B2: 2.99724	Sterimol/B3: 3.45392
Sterimol/B4: 7.51319	Sterimol/L: 15.9154

Surface and Volume Properties
Accessible surface: 515.22	Positive charged surface: 237.907	Negative charged surface: 267.835	Volume: 271.25
Hydrophobic surface: 391.698	Hydrophilic surface: 123.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01649954
ENAMINE-ZINC06025109