MMsINC Database Search


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MMsINC code: MMs01068018

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)Nc1ccc(cc1)CC)c1c(noc1C)C

InChI:

InChI=1/C18H23N3O4S/c1-4-14-7-9-15(10-8-14)19-18(22)16-6-5-11-21(16)26(23,24)17-12(2)20-25-13(17)3/h7-10,16H,4-6,11H2,1-3H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0767 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -4.10952	SlogP: 2.64561	Reactive groups: 0

Topological Properties
Globularity: 0.0906094	Sterimol/B1: 3.7558	Sterimol/B2: 4.63126	Sterimol/B3: 4.93328
Sterimol/B4: 5.91023	Sterimol/L: 18.2188

Surface and Volume Properties
Accessible surface: 616.641	Positive charged surface: 368.82	Negative charged surface: 247.821	Volume: 345.875
Hydrophobic surface: 506.145	Hydrophilic surface: 110.496

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.