MMsINC Database Search


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MMsINC code: MMs01497227

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)CN2CCc3c2cccc3)cc1

InChI:

InChI=1/C20H25N3O3S/c1-3-23(4-2)27(25,26)18-11-9-17(10-12-18)21-20(24)15-22-14-13-16-7-5-6-8-19(16)22/h5-12H,3-4,13-15H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.788 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -4.06057	SlogP: 2.71827	Reactive groups: 0

Topological Properties
Globularity: 0.0676833	Sterimol/B1: 2.51907	Sterimol/B2: 3.60399	Sterimol/B3: 4.7149
Sterimol/B4: 6.51815	Sterimol/L: 19.3723

Surface and Volume Properties
Accessible surface: 656.795	Positive charged surface: 414.471	Negative charged surface: 242.324	Volume: 369.75
Hydrophobic surface: 506.242	Hydrophilic surface: 150.553

Pharmacophoric Properties
Hydrogen bond donors: 1	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.