MMsINC Database Search


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MMsINC code: MMs01629448

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S₂

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1ncc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C17H19N3O4S2/c1-12(21)13-4-6-14(7-5-13)19-16(22)11-25-17-9-8-15(10-18-17)26(23,24)20(2)3/h4-10H,11H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8482 kcal/mol

Physical Properties
Molecular Weight: 393.488 g/mol	logS: -3.68166	SlogP: 2.2653	Reactive groups: 0

Topological Properties
Globularity: 0.0191622	Sterimol/B1: 3.04606	Sterimol/B2: 3.38861	Sterimol/B3: 4.46831
Sterimol/B4: 5.28798	Sterimol/L: 21.6791

Surface and Volume Properties
Accessible surface: 657.047	Positive charged surface: 406.785	Negative charged surface: 250.262	Volume: 348.5
Hydrophobic surface: 466.561	Hydrophilic surface: 190.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.