MMsINC Database Search


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MMsINC code: MMs01011095

Type: Neutral
Formula: C₂₂H₁₇N₃O₃S

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1cc(OC)ccc1)C(=O)NCc1occc1

InChI:

InChI=1/C22H17N3O3S/c1-27-16-5-2-4-14(10-16)18-13-25-19-8-7-15(11-20(19)29-22(25)24-18)21(26)23-12-17-6-3-9-28-17/h2-11,13H,12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8235 kcal/mol

Physical Properties
Molecular Weight: 403.462 g/mol	logS: -7.02392	SlogP: 4.8019	Reactive groups: 0

Topological Properties
Globularity: 0.00878072	Sterimol/B1: 3.11185	Sterimol/B2: 3.3522	Sterimol/B3: 4.66806
Sterimol/B4: 5.66011	Sterimol/L: 22.3354

Surface and Volume Properties
Accessible surface: 693.469	Positive charged surface: 368.231	Negative charged surface: 325.238	Volume: 365.875
Hydrophobic surface: 575.416	Hydrophilic surface: 118.053

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: 0

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Ions/Tautomers related molecules: no related molecules available.