MMsINC Database Search


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MMsINC code: MMs02059786

Type: Neutral
Formula: C₁₅H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NC)c1ccc(OC)cc1

InChI:

InChI=1/C15H21N3O5S/c1-16-14(19)15(20)17-10-11-4-3-9-18(11)24(21,22)13-7-5-12(23-2)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,19)(H,17,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1667 kcal/mol

Physical Properties
Molecular Weight: 355.415 g/mol	logS: -2.24634	SlogP: -0.2895	Reactive groups: 0

Topological Properties
Globularity: 0.077014	Sterimol/B1: 2.97835	Sterimol/B2: 3.57463	Sterimol/B3: 4.5715
Sterimol/B4: 7.39798	Sterimol/L: 18.048

Surface and Volume Properties
Accessible surface: 605.616	Positive charged surface: 422.831	Negative charged surface: 182.785	Volume: 315.75
Hydrophobic surface: 438.91	Hydrophilic surface: 166.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.