MMsINC Database Search


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MMsINC code: MMs01305353

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)N\N=C\c1ccccc1OCC

InChI:

InChI=1/C20H25N3O4S/c1-4-23(5-2)28(25,26)18-12-9-11-16(14-18)20(24)22-21-15-17-10-7-8-13-19(17)27-6-3/h7-15H,4-6H2,1-3H3,(H,22,24)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3805 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -4.48372	SlogP: 2.8797	Reactive groups: 0

Topological Properties
Globularity: 0.0361268	Sterimol/B1: 2.28804	Sterimol/B2: 4.12378	Sterimol/B3: 5.50465
Sterimol/B4: 7.27754	Sterimol/L: 20.1009

Surface and Volume Properties
Accessible surface: 681.05	Positive charged surface: 429.786	Negative charged surface: 251.264	Volume: 383
Hydrophobic surface: 506.454	Hydrophilic surface: 174.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.