MMsINC Database Search


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MMsINC code: MMs00311966

Type: Neutral
Formula: C₁₈H₂₃N₃O₅S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCO)NCCOC

InChI:

InChI=1/C18H23N3O5S/c1-24-5-2-19-18(27)21(3-4-22)11-13-8-12-9-15-16(26-7-6-25-15)10-14(12)20-17(13)23/h8-10,22H,2-7,11H2,1H3,(H,19,27)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5777 kcal/mol

Physical Properties
Molecular Weight: 393.464 g/mol	logS: -3.77586	SlogP: 0.6085	Reactive groups: 0

Topological Properties
Globularity: 0.112442	Sterimol/B1: 2.13842	Sterimol/B2: 2.1448	Sterimol/B3: 6.96856
Sterimol/B4: 8.75139	Sterimol/L: 17.5869

Surface and Volume Properties
Accessible surface: 650.618	Positive charged surface: 513.422	Negative charged surface: 137.195	Volume: 356.25
Hydrophobic surface: 478.427	Hydrophilic surface: 172.191

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.