MMsINC Database Search


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MMsINC code: MMs02261865

Type: Neutral
Formula: C₁₃H₁₇N₃O₄S

SMILES:

S(O)(=O)(=O)CCNC(=O)C(N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H17N3O4S/c14-11(13(17)15-5-6-21(18,19)20)7-9-8-16-12-4-2-1-3-10(9)12/h1-4,8,11,16H,5-7,14H2,(H,15,17)(H,18,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5802 kcal/mol

Physical Properties
Molecular Weight: 311.362 g/mol	logS: -1.59429	SlogP: -0.52403	Reactive groups: 0

Topological Properties
Globularity: 0.0390901	Sterimol/B1: 2.48013	Sterimol/B2: 3.08084	Sterimol/B3: 3.55125
Sterimol/B4: 7.44243	Sterimol/L: 16.4455

Surface and Volume Properties
Accessible surface: 540.996	Positive charged surface: 309.096	Negative charged surface: 227.468	Volume: 272.5
Hydrophobic surface: 288.533	Hydrophilic surface: 252.463

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.