MMsINC Database Search


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MMsINC code: MMs00009006

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

S(O)(=O)(=O)c1c2c(cccc2Nc2ccccc2)ccc1

InChI:

InChI=1/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.022 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -4.93315	SlogP: 3.2644	Reactive groups: 0

Topological Properties
Globularity: 0.105781	Sterimol/B1: 2.93275	Sterimol/B2: 4.31457	Sterimol/B3: 5.02458
Sterimol/B4: 6.12702	Sterimol/L: 13.4089

Surface and Volume Properties
Accessible surface: 475.18	Positive charged surface: 240.312	Negative charged surface: 227.665	Volume: 262.75
Hydrophobic surface: 384.235	Hydrophilic surface: 90.945

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

MMs00009007
ACROSORGANICS-ZINC01532216