MMsINC Database Search


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MMsINC code: MMs01351234

Type: Neutral
Formula: C₁₇H₂₃N₃O₄S

SMILES:

S(CCC1NC(=O)N(CC(=O)NCCc2ccc(OC)cc2)C1=O)C

InChI:

InChI=1/C17H23N3O4S/c1-24-13-5-3-12(4-6-13)7-9-18-15(21)11-20-16(22)14(8-10-25-2)19-17(20)23/h3-6,14H,7-11H2,1-2H3,(H,18,21)(H,19,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5399 kcal/mol

Physical Properties
Molecular Weight: 365.454 g/mol	logS: -3.28046	SlogP: 1.02737	Reactive groups: 0

Topological Properties
Globularity: 0.0330731	Sterimol/B1: 2.25913	Sterimol/B2: 3.76132	Sterimol/B3: 3.88609
Sterimol/B4: 6.37234	Sterimol/L: 23.1654

Surface and Volume Properties
Accessible surface: 672.644	Positive charged surface: 442.022	Negative charged surface: 230.621	Volume: 344.125
Hydrophobic surface: 473.612	Hydrophilic surface: 199.032

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.