MMsINC Database Search


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MMsINC code: MMs02612704

Type: Neutral
Formula: C₁₈H₁₈N₂OS

SMILES:

s1cccc1C(=O)N1CCC(CC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2OS/c21-18(17-6-3-11-22-17)20-9-7-13(8-10-20)15-12-19-16-5-2-1-4-14(15)16/h1-6,11-13,19H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1592 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -3.7779	SlogP: 4.2492	Reactive groups: 0

Topological Properties
Globularity: 0.106983	Sterimol/B1: 2.92693	Sterimol/B2: 3.16959	Sterimol/B3: 5.1051
Sterimol/B4: 5.33603	Sterimol/L: 16.9813

Surface and Volume Properties
Accessible surface: 542.044	Positive charged surface: 308.359	Negative charged surface: 229.407	Volume: 298.625
Hydrophobic surface: 464.318	Hydrophilic surface: 77.726

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.