MMsINC Database Search


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MMsINC code: MMs00901339

Type: Neutral
Formula: C₁₇H₂₃N₃O₃S

SMILES:

S1c2c(NC(=O)C1N1CCCC1)cc(cc2)C(=O)NCCCOC

InChI:

InChI=1/C17H23N3O3S/c1-23-10-4-7-18-15(21)12-5-6-14-13(11-12)19-16(22)17(24-14)20-8-2-3-9-20/h5-6,11,17H,2-4,7-10H2,1H3,(H,18,21)(H,19,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0515 kcal/mol

Physical Properties
Molecular Weight: 349.455 g/mol	logS: -3.57875	SlogP: 1.919	Reactive groups: 0

Topological Properties
Globularity: 0.0496772	Sterimol/B1: 3.51907	Sterimol/B2: 3.661	Sterimol/B3: 4.61113
Sterimol/B4: 5.70138	Sterimol/L: 19.5085

Surface and Volume Properties
Accessible surface: 620.651	Positive charged surface: 451.534	Negative charged surface: 169.117	Volume: 328.5
Hydrophobic surface: 477.894	Hydrophilic surface: 142.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.