MMsINC Database Search


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MMsINC code: MMs01011218

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(OCC)cc1)C(=O)NC(CC)C

InChI:

InChI=1/C22H23N3O2S/c1-4-14(3)23-21(26)16-8-11-19-20(12-16)28-22-24-18(13-25(19)22)15-6-9-17(10-7-15)27-5-2/h6-14H,4-5H2,1-3H3,(H,23,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8169 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -6.68785	SlogP: 4.9309	Reactive groups: 0

Topological Properties
Globularity: 0.0178354	Sterimol/B1: 2.13263	Sterimol/B2: 2.48724	Sterimol/B3: 5.44687
Sterimol/B4: 7.7784	Sterimol/L: 22.1787

Surface and Volume Properties
Accessible surface: 698.469	Positive charged surface: 403.952	Negative charged surface: 294.517	Volume: 380.75
Hydrophobic surface: 550.013	Hydrophilic surface: 148.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.