MMsINC Database Search


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MMsINC code: MMs02670958

Type: Neutral
Formula: C₁₅H₂₀N₂S

SMILES:

S(C)C1=NC(C=C(N1c1ccc(cc1)C)C)(C)C

InChI:

InChI=1/C15H20N2S/c1-11-6-8-13(9-7-11)17-12(2)10-15(3,4)16-14(17)18-5/h6-10H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9362 kcal/mol

Physical Properties
Molecular Weight: 260.405 g/mol	logS: -4.4795	SlogP: 4.21642	Reactive groups: 0

Topological Properties
Globularity: 0.138594	Sterimol/B1: 3.42528	Sterimol/B2: 4.04708	Sterimol/B3: 5.23517
Sterimol/B4: 5.8993	Sterimol/L: 13.7586

Surface and Volume Properties
Accessible surface: 508.484	Positive charged surface: 320.608	Negative charged surface: 187.876	Volume: 275.25
Hydrophobic surface: 433.212	Hydrophilic surface: 75.272

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.