MMsINC Database Search


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MMsINC code: MMs01266375

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ncccc1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C18H21N3O4S/c1-2-25-18(22)15-6-8-16(9-7-15)26(23,24)21-13-11-20(12-14-21)17-5-3-4-10-19-17/h3-10H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.206 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -2.93109	SlogP: 1.7692	Reactive groups: 0

Topological Properties
Globularity: 0.120073	Sterimol/B1: 3.16893	Sterimol/B2: 4.2657	Sterimol/B3: 4.97624
Sterimol/B4: 8.2017	Sterimol/L: 16.128

Surface and Volume Properties
Accessible surface: 623.754	Positive charged surface: 417.028	Negative charged surface: 206.726	Volume: 344.75
Hydrophobic surface: 482.737	Hydrophilic surface: 141.017

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

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.