MMsINC Database Search


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MMsINC code: MMs02687609

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)C)c1ccccc1

InChI:

InChI=1/C15H17N3O3S/c1-18(22(20,21)14-5-3-2-4-6-14)12-15(19)17-11-13-7-9-16-10-8-13/h2-10H,11-12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4442 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -1.98077	SlogP: 1.2849	Reactive groups: 0

Topological Properties
Globularity: 0.0553771	Sterimol/B1: 2.11012	Sterimol/B2: 3.10808	Sterimol/B3: 4.29691
Sterimol/B4: 7.47314	Sterimol/L: 16.8323

Surface and Volume Properties
Accessible surface: 560.064	Positive charged surface: 364.753	Negative charged surface: 195.31	Volume: 293
Hydrophobic surface: 445.032	Hydrophilic surface: 115.032

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.