MMsINC Database Search


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MMsINC code: MMs00312057

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

s1c2nc3cc(OCC)ccc3cc2c(N)c1C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C22H21N3O2S/c1-3-27-16-9-8-15-10-17-19(23)20(28-22(17)25-18(15)11-16)21(26)24-12-14-6-4-13(2)5-7-14/h4-11H,3,12,23H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3657 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -6.87769	SlogP: 4.93522	Reactive groups: 0

Topological Properties
Globularity: 0.0177255	Sterimol/B1: 2.51742	Sterimol/B2: 3.6171	Sterimol/B3: 3.61857
Sterimol/B4: 7.90608	Sterimol/L: 22.6111

Surface and Volume Properties
Accessible surface: 684.58	Positive charged surface: 405.612	Negative charged surface: 267.307	Volume: 369.125
Hydrophobic surface: 536.954	Hydrophilic surface: 147.626

Pharmacophoric Properties
Hydrogen bond donors: 2	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.