MMsINC Database Search


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MMsINC code: MMs00463868

Type: Neutral
Formula: C₁₆H₁₇N₃O₄S

SMILES:

S1(=O)(=O)CC(N2C(=O)C(NC2=O)Cc2c3c([nH]c2)cccc3)CC1

InChI:

InChI=1/C16H17N3O4S/c20-15-14(7-10-8-17-13-4-2-1-3-12(10)13)18-16(21)19(15)11-5-6-24(22,23)9-11/h1-4,8,11,14,17H,5-7,9H2,(H,18,21)/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5959 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -2.61554	SlogP: 0.81787	Reactive groups: 0

Topological Properties
Globularity: 0.0580549	Sterimol/B1: 2.49838	Sterimol/B2: 3.38183	Sterimol/B3: 3.53342
Sterimol/B4: 7.13736	Sterimol/L: 15.8717

Surface and Volume Properties
Accessible surface: 546.502	Positive charged surface: 296.193	Negative charged surface: 247.012	Volume: 297.25
Hydrophobic surface: 347.398	Hydrophilic surface: 199.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.