MMsINC Database Search


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MMsINC code: MMs01630485

Type: Neutral
Formula: C₁₇H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)N(CC(=O)NC(C)(C)C)CC

InChI:

InChI=1/C17H27N3O4S/c1-7-20(12-15(21)18-17(2,3)4)16(22)13-9-8-10-14(11-13)25(23,24)19(5)6/h8-11H,7,12H2,1-6H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7929 kcal/mol

Physical Properties
Molecular Weight: 369.486 g/mol	logS: -2.81999	SlogP: 1.3137	Reactive groups: 0

Topological Properties
Globularity: 0.0686713	Sterimol/B1: 2.38223	Sterimol/B2: 3.40648	Sterimol/B3: 3.7118
Sterimol/B4: 9.12744	Sterimol/L: 15.919

Surface and Volume Properties
Accessible surface: 611.588	Positive charged surface: 417.432	Negative charged surface: 194.156	Volume: 349.375
Hydrophobic surface: 430.95	Hydrophilic surface: 180.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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.