MMsINC Database Search


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MMsINC code: MMs03920617

Type: Neutral
Formula: C₁₈H₂₀N₂S

SMILES:

s1cccc1-c1nc2c(cccc2)c(NC(CC)CC)c1

InChI:

InChI=1/C18H20N2S/c1-3-13(4-2)19-16-12-17(18-10-7-11-21-18)20-15-9-6-5-8-14(15)16/h5-13H,3-4H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5598 kcal/mol

Physical Properties
Molecular Weight: 296.438 g/mol	logS: -4.84557	SlogP: 5.5638	Reactive groups: 0

Topological Properties
Globularity: 0.147235	Sterimol/B1: 2.48228	Sterimol/B2: 3.36176	Sterimol/B3: 5.92806
Sterimol/B4: 8.997	Sterimol/L: 13.8212

Surface and Volume Properties
Accessible surface: 534.318	Positive charged surface: 305.513	Negative charged surface: 224.655	Volume: 299.5
Hydrophobic surface: 472.829	Hydrophilic surface: 61.489

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.