MMsINC Database Search


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MMsINC code: MMs01234316

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S₂

SMILES:

S1C=Cn2cc(nc12)-c1ccc(NS(=O)(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H15N3O2S2/c1-13-2-8-16(9-3-13)25(22,23)20-15-6-4-14(5-7-15)17-12-21-10-11-24-18(21)19-17/h2-12,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6699 kcal/mol

Physical Properties
Molecular Weight: 369.469 g/mol	logS: -5.62964	SlogP: 4.19322	Reactive groups: 0

Topological Properties
Globularity: 0.0687506	Sterimol/B1: 2.11001	Sterimol/B2: 3.35807	Sterimol/B3: 3.85753
Sterimol/B4: 8.37198	Sterimol/L: 16.6504

Surface and Volume Properties
Accessible surface: 595.789	Positive charged surface: 286.185	Negative charged surface: 309.603	Volume: 327.875
Hydrophobic surface: 468.324	Hydrophilic surface: 127.465

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