MMsINC Database Search


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MMsINC code: MMs02621005

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1c1cccnc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H21N3O3S/c1-14(22)20-16-7-9-17(10-8-16)25(23,24)21-12-3-2-6-18(21)15-5-4-11-19-13-15/h4-5,7-11,13,18H,2-3,6,12H2,1H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.493 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -2.7718	SlogP: 3.0514	Reactive groups: 0

Topological Properties
Globularity: 0.0792347	Sterimol/B1: 3.1996	Sterimol/B2: 4.43257	Sterimol/B3: 5.68837
Sterimol/B4: 6.04363	Sterimol/L: 15.6851

Surface and Volume Properties
Accessible surface: 575.892	Positive charged surface: 381.593	Negative charged surface: 194.299	Volume: 327.25
Hydrophobic surface: 475.084	Hydrophilic surface: 100.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.