MMsINC Database Search


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MMsINC code: MMs02134722

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N1CCC(n2cccc2)CC1)c1c2ncccc2ccc1

InChI:

InChI=1/C18H19N3O2S/c22-24(23,17-7-3-5-15-6-4-10-19-18(15)17)21-13-8-16(9-14-21)20-11-1-2-12-20/h1-7,10-12,16H,8-9,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5241 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -2.57093	SlogP: 3.1576	Reactive groups: 0

Topological Properties
Globularity: 0.0707114	Sterimol/B1: 3.85323	Sterimol/B2: 4.15438	Sterimol/B3: 4.71276
Sterimol/B4: 5.13625	Sterimol/L: 16.1431

Surface and Volume Properties
Accessible surface: 558.049	Positive charged surface: 332.54	Negative charged surface: 220.499	Volume: 316.625
Hydrophobic surface: 472.327	Hydrophilic surface: 85.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.