MMsINC Database Search


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MMsINC code: MMs01010458

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=C2)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3503 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.82235	SlogP: 4.71919	Reactive groups: 0

Topological Properties
Globularity: 0.149513	Sterimol/B1: 2.21855	Sterimol/B2: 3.31556	Sterimol/B3: 5.75388
Sterimol/B4: 10.5851	Sterimol/L: 15.7092

Surface and Volume Properties
Accessible surface: 647.61	Positive charged surface: 347.303	Negative charged surface: 300.307	Volume: 370
Hydrophobic surface: 524.493	Hydrophilic surface: 123.117

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.