MMsINC Database Search


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MMsINC code: MMs02042170

Type: Neutral
Formula: C₁₄H₁₉N₃O₆S

SMILES:

S(=O)(=O)(N1CCOC1CNC(=O)C(=O)NC)c1ccc(OC)cc1

InChI:

InChI=1/C14H19N3O6S/c1-15-13(18)14(19)16-9-12-17(7-8-23-12)24(20,21)11-5-3-10(22-2)4-6-11/h3-6,12H,7-9H2,1-2H3,(H,15,18)(H,16,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5904 kcal/mol

Physical Properties
Molecular Weight: 357.387 g/mol	logS: -1.86617	SlogP: -1.0956	Reactive groups: 0

Topological Properties
Globularity: 0.199725	Sterimol/B1: 2.40343	Sterimol/B2: 3.15891	Sterimol/B3: 4.80858
Sterimol/B4: 7.37873	Sterimol/L: 13.5456

Surface and Volume Properties
Accessible surface: 518.426	Positive charged surface: 367.12	Negative charged surface: 151.305	Volume: 307
Hydrophobic surface: 370.027	Hydrophilic surface: 148.399

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.