MMsINC Database Search


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MMsINC code: MMs02500914

Type: Neutral
Formula: C₁₈H₂₁N₃S₂

SMILES:

S(\C(=N/C(/SC)=N\c1ccccc1)\N(C)C)Cc1ccccc1

InChI:

InChI=1/C18H21N3S2/c1-21(2)18(23-14-15-10-6-4-7-11-15)20-17(22-3)19-16-12-8-5-9-13-16/h4-13H,14H2,1-3H3/b19-17-,20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7256 kcal/mol

Physical Properties
Molecular Weight: 343.519 g/mol	logS: -5.92141	SlogP: 5.1545	Reactive groups: 0

Topological Properties
Globularity: 0.0823981	Sterimol/B1: 2.25565	Sterimol/B2: 2.81414	Sterimol/B3: 4.63458
Sterimol/B4: 8.34841	Sterimol/L: 18.3989

Surface and Volume Properties
Accessible surface: 604.56	Positive charged surface: 370.883	Negative charged surface: 233.677	Volume: 341.125
Hydrophobic surface: 543.969	Hydrophilic surface: 60.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.