MMsINC Database Search


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MMsINC code: MMs02713747

Type: Neutral
Formula: C₁₁H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccc(NC(=O)N)cc1

InChI:

InChI=1/C11H17N3O3S/c1-8(2)7-13-18(16,17)10-5-3-9(4-6-10)14-11(12)15/h3-6,8,13H,7H2,1-2H3,(H3,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.210845 kcal/mol

Physical Properties
Molecular Weight: 271.341 g/mol	logS: -2.10291	SlogP: 1.1115	Reactive groups: 0

Topological Properties
Globularity: 0.105215	Sterimol/B1: 1.969	Sterimol/B2: 3.477	Sterimol/B3: 5.66636
Sterimol/B4: 5.7281	Sterimol/L: 15.1609

Surface and Volume Properties
Accessible surface: 495.196	Positive charged surface: 301.433	Negative charged surface: 193.763	Volume: 243.25
Hydrophobic surface: 251.994	Hydrophilic surface: 243.202

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.