MMsINC Database Search


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MMsINC code: MMs00844324

Type: Neutral
Formula: C₁₅H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)N)c1ccc(cc1)C(C)C

InChI:

InChI=1/C15H23N3O3S/c1-12(2)13-3-5-14(6-4-13)22(20,21)18-9-7-17(8-10-18)11-15(16)19/h3-6,12H,7-11H2,1-2H3,(H2,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.221 kcal/mol

Physical Properties
Molecular Weight: 325.433 g/mol	logS: -3.12809	SlogP: 0.6016	Reactive groups: 0

Topological Properties
Globularity: 0.0795361	Sterimol/B1: 3.72995	Sterimol/B2: 4.16308	Sterimol/B3: 4.49538
Sterimol/B4: 4.54507	Sterimol/L: 17.823

Surface and Volume Properties
Accessible surface: 568.2	Positive charged surface: 390.428	Negative charged surface: 177.772	Volume: 304.625
Hydrophobic surface: 368.548	Hydrophilic surface: 199.652

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

MMs00844325
CHEMDIV-ZINC00224589