MMsINC Database Search


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MMsINC code: MMs02130551

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(Oc2cccnc2)nc1)c1ccc(cc1)C

InChI:

InChI=1/C17H15N3O3S/c1-13-4-7-16(8-5-13)24(21,22)20-14-6-9-17(19-11-14)23-15-3-2-10-18-12-15/h2-12,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1467 kcal/mol

Physical Properties
Molecular Weight: 341.391 g/mol	logS: -3.09833	SlogP: 3.37812	Reactive groups: 0

Topological Properties
Globularity: 0.095081	Sterimol/B1: 2.30292	Sterimol/B2: 4.05107	Sterimol/B3: 4.26175
Sterimol/B4: 7.81274	Sterimol/L: 16.2113

Surface and Volume Properties
Accessible surface: 568.281	Positive charged surface: 355.723	Negative charged surface: 212.559	Volume: 306.125
Hydrophobic surface: 462.5	Hydrophilic surface: 105.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.