MMsINC Database Search


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MMsINC code: MMs01659223

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NCc2cccnc2)c(cc1)C

InChI:

InChI=1/C18H21N3O4S/c1-14-4-5-16(26(23,24)21-7-9-25-10-8-21)11-17(14)18(22)20-13-15-3-2-6-19-12-15/h2-6,11-12H,7-10,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3136 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -2.71973	SlogP: 1.60732	Reactive groups: 0

Topological Properties
Globularity: 0.0802335	Sterimol/B1: 2.16647	Sterimol/B2: 2.82119	Sterimol/B3: 4.70549
Sterimol/B4: 10.4079	Sterimol/L: 14.7942

Surface and Volume Properties
Accessible surface: 625.098	Positive charged surface: 431.615	Negative charged surface: 193.483	Volume: 338.75
Hydrophobic surface: 505.668	Hydrophilic surface: 119.43

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.