MMsINC Database Search


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MMsINC code: MMs02689156

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)NCc1ncccc1)C

InChI:

InChI=1/C15H17N3O3S/c1-18(22(2,20)21)14-8-6-12(7-9-14)15(19)17-11-13-5-3-4-10-16-13/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)=76.758 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -2.10725	SlogP: 1.6738	Reactive groups: 0

Topological Properties
Globularity: 0.04588	Sterimol/B1: 3.17219	Sterimol/B2: 4.03604	Sterimol/B3: 4.10443
Sterimol/B4: 5.95404	Sterimol/L: 16.0444

Surface and Volume Properties
Accessible surface: 558.664	Positive charged surface: 334.678	Negative charged surface: 223.987	Volume: 291
Hydrophobic surface: 436.305	Hydrophilic surface: 122.359

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.