MMsINC Database Search


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MMsINC code: MMs02500102

Type: Neutral
Formula: C₁₇H₂₃N₃O₄S

SMILES:

S1(=O)(=O)NC(Cc2ccccc2)C(=O)N2C(CCC2)C(=O)N(CC1)C

InChI:

InChI=1/C17H23N3O4S/c1-19-10-11-25(23,24)18-14(12-13-6-3-2-4-7-13)16(21)20-9-5-8-15(20)17(19)22/h2-4,6-7,14-15,18H,5,8-12H2,1H3/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.833 kcal/mol

Physical Properties
Molecular Weight: 365.454 g/mol	logS: -2.06275	SlogP: -0.01993	Reactive groups: 0

Topological Properties
Globularity: 0.146836	Sterimol/B1: 2.76382	Sterimol/B2: 3.1859	Sterimol/B3: 4.54196
Sterimol/B4: 7.38026	Sterimol/L: 14.0402

Surface and Volume Properties
Accessible surface: 535.845	Positive charged surface: 371.569	Negative charged surface: 164.276	Volume: 326
Hydrophobic surface: 458.925	Hydrophilic surface: 76.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.