MMsINC Database Search


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MMsINC code: MMs02697731

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)C)c1ccc(cc1)C

InChI:

InChI=1/C15H17N3O3S/c1-12-5-7-14(8-6-12)22(20,21)18(2)11-15(19)17-13-4-3-9-16-10-13/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)=74.6268 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -2.51065	SlogP: 1.64922	Reactive groups: 0

Topological Properties
Globularity: 0.191344	Sterimol/B1: 1.969	Sterimol/B2: 3.69153	Sterimol/B3: 4.0724
Sterimol/B4: 9.57345	Sterimol/L: 12.0432

Surface and Volume Properties
Accessible surface: 536.44	Positive charged surface: 361.402	Negative charged surface: 175.038	Volume: 292
Hydrophobic surface: 431.448	Hydrophilic surface: 104.992

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.