MMsINC Database Search


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MMsINC code: MMs02317274

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S(O)(=O)(=O)c1cc(N)ccc1Nc1ccc(cc1)C

InChI:

InChI=1/C13H14N2O3S/c1-9-2-5-11(6-3-9)15-12-7-4-10(14)8-13(12)19(16,17)18/h2-8,15H,14H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3134 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -3.25007	SlogP: 2.00182	Reactive groups: 0

Topological Properties
Globularity: 0.0464759	Sterimol/B1: 2.81469	Sterimol/B2: 3.10851	Sterimol/B3: 4.29059
Sterimol/B4: 5.2482	Sterimol/L: 13.7425

Surface and Volume Properties
Accessible surface: 482.113	Positive charged surface: 261.969	Negative charged surface: 220.143	Volume: 243.375
Hydrophobic surface: 302.224	Hydrophilic surface: 179.889

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02317275
NCID-ZINC01683648