MMsINC Database Search


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MMsINC code: MMs03212693

Type: Ionized
Formula: C₁₁H₁₀NO₃S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc(NC)cc2)cc1

InChI:

InChI=1/C11H11NO3S/c1-12-10-4-2-9-7-11(16(13,14)15)5-3-8(9)6-10/h2-7,12H,1H3,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1147 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -3.18081	SlogP: 1.7856	Reactive groups: 0

Topological Properties
Globularity: 0.0170165	Sterimol/B1: 2.54934	Sterimol/B2: 3.2262	Sterimol/B3: 3.88205
Sterimol/B4: 4.48639	Sterimol/L: 14.1621

Surface and Volume Properties
Accessible surface: 426.998	Positive charged surface: 204.658	Negative charged surface: 209.261	Volume: 205.125
Hydrophobic surface: 290.278	Hydrophilic surface: 136.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03212692
PUBCHEM-ZINC05141010