MMsINC Database Search


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MMsINC code: MMs00707762

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCCCC

InChI:

InChI=1/C18H18N2OS/c1-2-3-10-19-18(21)14-12-16(17-9-6-11-22-17)20-15-8-5-4-7-13(14)15/h4-9,11-12H,2-3,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8159 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -5.18148	SlogP: 4.4932	Reactive groups: 0

Topological Properties
Globularity: 0.0111222	Sterimol/B1: 2.42577	Sterimol/B2: 2.59382	Sterimol/B3: 6.39368
Sterimol/B4: 7.587	Sterimol/L: 15.6758

Surface and Volume Properties
Accessible surface: 575.832	Positive charged surface: 329.75	Negative charged surface: 241.251	Volume: 305.75
Hydrophobic surface: 496.382	Hydrophilic surface: 79.45

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

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Ions/Tautomers related molecules: no related molecules available.