MMsINC Database Search


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MMsINC code: MMs01515090

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)N\N=C\c1oc(cc1)C

InChI:

InChI=1/C17H21N3O4S/c1-4-20(5-2)25(22,23)16-8-6-7-14(11-16)17(21)19-18-12-15-10-9-13(3)24-15/h6-12H,4-5H2,1-3H3,(H,19,21)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0344 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -4.17109	SlogP: 2.38242	Reactive groups: 0

Topological Properties
Globularity: 0.0301619	Sterimol/B1: 2.39834	Sterimol/B2: 2.5133	Sterimol/B3: 5.34666
Sterimol/B4: 7.48009	Sterimol/L: 19.8097

Surface and Volume Properties
Accessible surface: 638.433	Positive charged surface: 370.728	Negative charged surface: 267.706	Volume: 337.625
Hydrophobic surface: 451.366	Hydrophilic surface: 187.067

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.