MMsINC Database Search


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MMsINC code: MMs01063781

Type: Neutral
Formula: C₂₀H₂₇N₃O₄S

SMILES:

S(=O)(=O)(NC1CCN(CC1)C(OCC)=O)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H27N3O4S/c1-2-27-20(24)23-11-9-14(10-12-23)22-28(25,26)15-7-8-19-17(13-15)16-5-3-4-6-18(16)21-19/h7-8,13-14,21-22H,2-6,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.8011 kcal/mol

Physical Properties
Molecular Weight: 405.519 g/mol	logS: -3.62456	SlogP: 2.94584	Reactive groups: 0

Topological Properties
Globularity: 0.160852	Sterimol/B1: 2.16142	Sterimol/B2: 3.38556	Sterimol/B3: 5.69289
Sterimol/B4: 10.9871	Sterimol/L: 14.7675

Surface and Volume Properties
Accessible surface: 662.928	Positive charged surface: 469.073	Negative charged surface: 191.225	Volume: 375.5
Hydrophobic surface: 494.059	Hydrophilic surface: 168.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.