MMsINC Database Search


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MMsINC code: MMs01622173

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)c2ccncc2)c(OC)cc1

InChI:

InChI=1/C18H21N3O4S/c1-25-17-6-5-15(26(23,24)21-11-3-2-4-12-21)13-16(17)20-18(22)14-7-9-19-10-8-14/h5-10,13H,2-4,11-12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5433 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -2.81482	SlogP: 2.5171	Reactive groups: 0

Topological Properties
Globularity: 0.0680854	Sterimol/B1: 1.969	Sterimol/B2: 3.10981	Sterimol/B3: 4.68683
Sterimol/B4: 9.99839	Sterimol/L: 16.3188

Surface and Volume Properties
Accessible surface: 617.079	Positive charged surface: 437.79	Negative charged surface: 179.288	Volume: 339.75
Hydrophobic surface: 508.107	Hydrophilic surface: 108.972

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.