MMsINC Database Search


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MMsINC code: MMs01310040

Type: Neutral
Formula: C₂₃H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)Nc1c2c(ccc1)cncc2

InChI:

InChI=1/C23H19N3O3S/c1-26(19-9-3-2-4-10-19)30(28,29)20-11-5-7-17(15-20)23(27)25-22-12-6-8-18-16-24-14-13-21(18)22/h2-16H,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.806 kcal/mol

Physical Properties
Molecular Weight: 417.489 g/mol	logS: -5.71203	SlogP: 4.3122	Reactive groups: 0

Topological Properties
Globularity: 0.0413359	Sterimol/B1: 2.58316	Sterimol/B2: 4.15989	Sterimol/B3: 4.18323
Sterimol/B4: 7.46523	Sterimol/L: 19.2734

Surface and Volume Properties
Accessible surface: 651.312	Positive charged surface: 363.778	Negative charged surface: 275.581	Volume: 380
Hydrophobic surface: 546.986	Hydrophilic surface: 104.326

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.