MMsINC Database Search


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MMsINC code: MMs01638702

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S=C1NC(C(C(=O)N2CCOCC2)=C(N1)C)c1cc(OC)c(O)cc1

InChI:

InChI=1/C17H21N3O4S/c1-10-14(16(22)20-5-7-24-8-6-20)15(19-17(25)18-10)11-3-4-12(21)13(9-11)23-2/h3-4,9,15,21H,5-8H2,1-2H3,(H2,18,19,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6114 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -3.37252	SlogP: 1.1479	Reactive groups: 0

Topological Properties
Globularity: 0.193975	Sterimol/B1: 2.49951	Sterimol/B2: 5.4206	Sterimol/B3: 5.46844
Sterimol/B4: 7.21911	Sterimol/L: 13.1748

Surface and Volume Properties
Accessible surface: 583.445	Positive charged surface: 399.194	Negative charged surface: 184.251	Volume: 329.875
Hydrophobic surface: 379.894	Hydrophilic surface: 203.551

Pharmacophoric Properties
Hydrogen bond donors: 3	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.