MMsINC Database Search


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MMsINC code: MMs02349729

Type: Neutral
Formula: C₁₃H₁₁NO₃S

SMILES:

S(O)(=O)(=O)c1cc2Cc3cc(N)ccc3-c2cc1

InChI:

InChI=1/C13H11NO3S/c14-10-1-3-12-8(6-10)5-9-7-11(18(15,16)17)2-4-13(9)12/h1-4,6-7H,5,14H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4466 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -4.05309	SlogP: 1.52097	Reactive groups: 0

Topological Properties
Globularity: 0.0177035	Sterimol/B1: 2.67272	Sterimol/B2: 2.87299	Sterimol/B3: 2.92088
Sterimol/B4: 5.05727	Sterimol/L: 14.7374

Surface and Volume Properties
Accessible surface: 449.552	Positive charged surface: 231.063	Negative charged surface: 206.687	Volume: 224.375
Hydrophobic surface: 266.277	Hydrophilic surface: 183.275

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02349730
NCID-ZINC01726007