MMsINC Database Search


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MMsINC code: MMs03153756

Type: Neutral
Formula: C₂₄H₂₃N₃S

SMILES:

S(C)c1ccc(cc1)CNc1ncc(n1C)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H23N3S/c1-27-23(21-12-10-20(11-13-21)19-6-4-3-5-7-19)17-26-24(27)25-16-18-8-14-22(28-2)15-9-18/h3-15,17H,16H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8845 kcal/mol

Physical Properties
Molecular Weight: 385.535 g/mol	logS: -7.89217	SlogP: 6.7137	Reactive groups: 0

Topological Properties
Globularity: 0.025738	Sterimol/B1: 3.30761	Sterimol/B2: 3.41043	Sterimol/B3: 3.91748
Sterimol/B4: 5.97791	Sterimol/L: 23.4213

Surface and Volume Properties
Accessible surface: 692.35	Positive charged surface: 396.643	Negative charged surface: 285.493	Volume: 389.875
Hydrophobic surface: 609.907	Hydrophilic surface: 82.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.