MMsINC Database Search


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MMsINC code: MMs00888551

Type: Neutral
Formula: C₁₈H₂₇N₃O₅S

SMILES:

S(=O)(=O)(N(C(C(=O)N1CCN(CC1)C(OCC)=O)C)c1ccc(cc1)C)C

InChI:

InChI=1/C18H27N3O5S/c1-5-26-18(23)20-12-10-19(11-13-20)17(22)15(3)21(27(4,24)25)16-8-6-14(2)7-9-16/h6-9,15H,5,10-13H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4309 kcal/mol

Physical Properties
Molecular Weight: 397.496 g/mol	logS: -2.7856	SlogP: 1.45022	Reactive groups: 0

Topological Properties
Globularity: 0.103064	Sterimol/B1: 3.51333	Sterimol/B2: 4.71701	Sterimol/B3: 4.7662
Sterimol/B4: 5.23253	Sterimol/L: 19.3303

Surface and Volume Properties
Accessible surface: 648.226	Positive charged surface: 428.653	Negative charged surface: 219.573	Volume: 368.5
Hydrophobic surface: 501.899	Hydrophilic surface: 146.327

Pharmacophoric Properties
Hydrogen bond donors: 0	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.