MMsINC Database Search


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MMsINC code: MMs02812358

Type: Neutral
Formula: C₂₂H₁₇N₃O₃S

SMILES:

S(=O)(=O)(c1cnc(nc1-c1cccnc1)-c1ccc(O)cc1)c1ccc(cc1)C

InChI:

InChI=1/C22H17N3O3S/c1-15-4-10-19(11-5-15)29(27,28)20-14-24-22(16-6-8-18(26)9-7-16)25-21(20)17-3-2-12-23-13-17/h2-14,26H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4897 kcal/mol

Physical Properties
Molecular Weight: 403.462 g/mol	logS: -6.18696	SlogP: 4.05242	Reactive groups: 0

Topological Properties
Globularity: 0.145527	Sterimol/B1: 2.22169	Sterimol/B2: 3.12838	Sterimol/B3: 7.1826
Sterimol/B4: 7.93115	Sterimol/L: 17.3291

Surface and Volume Properties
Accessible surface: 622.112	Positive charged surface: 367.82	Negative charged surface: 247.569	Volume: 365.125
Hydrophobic surface: 493.046	Hydrophilic surface: 129.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.