MMsINC Database Search


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MMsINC code: MMs02640139

Type: Neutral
Formula: C₁₈H₂₇N₃OS

SMILES:

S=C1NC(CC(N1CCCC(=O)NCc1ccccc1)C)(C)C

InChI:

InChI=1/C18H27N3OS/c1-14-12-18(2,3)20-17(23)21(14)11-7-10-16(22)19-13-15-8-5-4-6-9-15/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,19,22)(H,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4735 kcal/mol

Physical Properties
Molecular Weight: 333.5 g/mol	logS: -4.30832	SlogP: 3.0967	Reactive groups: 0

Topological Properties
Globularity: 0.0463026	Sterimol/B1: 2.24425	Sterimol/B2: 3.85169	Sterimol/B3: 4.17415
Sterimol/B4: 7.07449	Sterimol/L: 19.6918

Surface and Volume Properties
Accessible surface: 627.037	Positive charged surface: 397.904	Negative charged surface: 229.134	Volume: 341.875
Hydrophobic surface: 445.676	Hydrophilic surface: 181.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.