MMsINC Database Search


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MMsINC code: MMs00379979

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S₂

SMILES:

s1ccnc1NC(=O)CSc1nc2c(cc1CC)cc1OCCOc1c2

InChI:

InChI=1/C18H17N3O3S2/c1-2-11-7-12-8-14-15(24-5-4-23-14)9-13(12)20-17(11)26-10-16(22)21-18-19-3-6-25-18/h3,6-9H,2,4-5,10H2,1H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5998 kcal/mol

Physical Properties
Molecular Weight: 387.484 g/mol	logS: -5.69917	SlogP: 3.75567	Reactive groups: 0

Topological Properties
Globularity: 0.0166114	Sterimol/B1: 2.17915	Sterimol/B2: 2.48099	Sterimol/B3: 3.58844
Sterimol/B4: 9.93907	Sterimol/L: 19.6739

Surface and Volume Properties
Accessible surface: 642.324	Positive charged surface: 420.352	Negative charged surface: 216.004	Volume: 338.25
Hydrophobic surface: 482.686	Hydrophilic surface: 159.638

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.