MMsINC Database Search


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MMsINC code: MMs00254182

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)N1CCn2c(ccc2C)C1C

InChI:

InChI=1/C18H23N3O3S/c1-13-5-10-17-14(2)21(12-11-20(13)17)18(22)15-6-8-16(9-7-15)25(23,24)19(3)4/h5-10,14H,11-12H2,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3274 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -2.38607	SlogP: 2.62572	Reactive groups: 0

Topological Properties
Globularity: 0.0635788	Sterimol/B1: 1.969	Sterimol/B2: 3.64889	Sterimol/B3: 3.95624
Sterimol/B4: 8.14719	Sterimol/L: 16.6982

Surface and Volume Properties
Accessible surface: 596.564	Positive charged surface: 396.373	Negative charged surface: 200.192	Volume: 337.375
Hydrophobic surface: 490.954	Hydrophilic surface: 105.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.