MMsINC Database Search


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MMsINC code: MMs02043011

Type: Neutral
Formula: C₁₃H₁₅N₃O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)C1=CN(C)C(=O)N(C)C1=O

InChI:

InChI=1/C13H15N3O4S/c1-15-9-11(12(17)16(2)13(15)18)21(19,20)14-8-10-6-4-3-5-7-10/h3-7,9,14H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.68573 kcal/mol

Physical Properties
Molecular Weight: 309.346 g/mol	logS: -1.84298	SlogP: 0.7376	Reactive groups: 0

Topological Properties
Globularity: 0.122819	Sterimol/B1: 3.22365	Sterimol/B2: 3.29638	Sterimol/B3: 5.73799
Sterimol/B4: 6.26401	Sterimol/L: 15.0205

Surface and Volume Properties
Accessible surface: 517.787	Positive charged surface: 319.519	Negative charged surface: 198.268	Volume: 266.875
Hydrophobic surface: 379.207	Hydrophilic surface: 138.58

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.