MMsINC Database Search


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MMsINC code: MMs01451448

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H21N3O4S2/c1-13(22)19-14-4-8-16(9-5-14)26-12-18(23)20-15-6-10-17(11-7-15)27(24,25)21(2)3/h4-11H,12H2,1-3H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6855 kcal/mol

Physical Properties
Molecular Weight: 407.515 g/mol	logS: -4.52572	SlogP: 2.6261	Reactive groups: 0

Topological Properties
Globularity: 0.0219449	Sterimol/B1: 2.51832	Sterimol/B2: 3.4276	Sterimol/B3: 4.27114
Sterimol/B4: 6.18154	Sterimol/L: 22.4269

Surface and Volume Properties
Accessible surface: 679.784	Positive charged surface: 416.986	Negative charged surface: 262.798	Volume: 363.5
Hydrophobic surface: 493.353	Hydrophilic surface: 186.431

Pharmacophoric Properties
Hydrogen bond donors: 2	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.