MMsINC Database Search


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MMsINC code: MMs01236719

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O3S/c1-14-6-8-17(9-7-14)25(23,24)21-11-3-4-15(13-21)18(22)20-16-5-2-10-19-12-16/h2,5-10,12,15H,3-4,11,13H2,1H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2437 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -2.81951	SlogP: 2.42942	Reactive groups: 0

Topological Properties
Globularity: 0.0509272	Sterimol/B1: 2.57823	Sterimol/B2: 2.63912	Sterimol/B3: 5.10062
Sterimol/B4: 7.55118	Sterimol/L: 18.1787

Surface and Volume Properties
Accessible surface: 612.629	Positive charged surface: 394.065	Negative charged surface: 218.564	Volume: 332.375
Hydrophobic surface: 510.218	Hydrophilic surface: 102.411

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.