MMsINC Database Search


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MMsINC code: MMs01338401

Type: Neutral
Formula: C₂₁H₂₄N₂S

SMILES:

S1c2c(NC(=CC1(C)C)\C=C\c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C21H24N2S/c1-21(2)15-17(22-19-7-5-6-8-20(19)24-21)12-9-16-10-13-18(14-11-16)23(3)4/h5-15,22H,1-4H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.729 kcal/mol

Physical Properties
Molecular Weight: 336.503 g/mol	logS: -5.7785	SlogP: 5.6461	Reactive groups: 0

Topological Properties
Globularity: 0.0338109	Sterimol/B1: 2.13932	Sterimol/B2: 3.66663	Sterimol/B3: 4.66741
Sterimol/B4: 7.4681	Sterimol/L: 17.5657

Surface and Volume Properties
Accessible surface: 614.918	Positive charged surface: 404.225	Negative charged surface: 210.693	Volume: 350
Hydrophobic surface: 534.085	Hydrophilic surface: 80.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.