MMsINC Database Search


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MMsINC code: MMs03021153

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc2c(NC(=O)CN=C2c2ccccc2)cc1

InChI:

InChI=1/C17H17N3O3S/c1-20(2)24(22,23)13-8-9-15-14(10-13)17(18-11-16(21)19-15)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5639 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -3.81695	SlogP: 1.7264	Reactive groups: 0

Topological Properties
Globularity: 0.108667	Sterimol/B1: 3.20309	Sterimol/B2: 4.15977	Sterimol/B3: 4.95329
Sterimol/B4: 7.09243	Sterimol/L: 13.2971

Surface and Volume Properties
Accessible surface: 539.181	Positive charged surface: 330.521	Negative charged surface: 208.66	Volume: 308.625
Hydrophobic surface: 402.699	Hydrophilic surface: 136.482

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.