MMsINC Database Search


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MMsINC code: MMs02689159

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)NCc1ccncc1)C

InChI:

InChI=1/C15H17N3O3S/c1-18(22(2,20)21)14-5-3-13(4-6-14)15(19)17-11-12-7-9-16-10-8-12/h3-10H,11H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.377 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -1.95433	SlogP: 1.6738	Reactive groups: 0

Topological Properties
Globularity: 0.0536063	Sterimol/B1: 3.31861	Sterimol/B2: 3.9218	Sterimol/B3: 3.95116
Sterimol/B4: 5.96921	Sterimol/L: 15.7217

Surface and Volume Properties
Accessible surface: 548.623	Positive charged surface: 344.722	Negative charged surface: 203.9	Volume: 292
Hydrophobic surface: 424.661	Hydrophilic surface: 123.962

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.