MMsINC Database Search


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MMsINC code: MMs00993055

Type: Neutral
Formula: C₁₈H₂₃N₃O₅S

SMILES:

S(=O)(=O)(CCC(=O)NC1CCCC1)c1cc2N(C)C(=O)C(=O)N(c2cc1)C

InChI:

InChI=1/C18H23N3O5S/c1-20-14-8-7-13(11-15(14)21(2)18(24)17(20)23)27(25,26)10-9-16(22)19-12-5-3-4-6-12/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4765 kcal/mol

Physical Properties
Molecular Weight: 393.464 g/mol	logS: -2.87702	SlogP: 0.8484	Reactive groups: 0

Topological Properties
Globularity: 0.0506071	Sterimol/B1: 2.41411	Sterimol/B2: 2.46322	Sterimol/B3: 5.72565
Sterimol/B4: 7.12528	Sterimol/L: 19.23

Surface and Volume Properties
Accessible surface: 648.328	Positive charged surface: 435.446	Negative charged surface: 212.882	Volume: 348.75
Hydrophobic surface: 466.078	Hydrophilic surface: 182.25

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.