MMsINC Database Search


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MMsINC code: MMs00223461

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S₂

SMILES:

s1ccnc1NC(=O)CSc1nc2c(cc1C)cc1OCCOc1c2

InChI:

InChI=1/C17H15N3O3S2/c1-10-6-11-7-13-14(23-4-3-22-13)8-12(11)19-16(10)25-9-15(21)20-17-18-2-5-24-17/h2,5-8H,3-4,9H2,1H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3064 kcal/mol

Physical Properties
Molecular Weight: 373.457 g/mol	logS: -5.18395	SlogP: 3.50172	Reactive groups: 0

Topological Properties
Globularity: 0.00861629	Sterimol/B1: 2.1709	Sterimol/B2: 2.87817	Sterimol/B3: 2.97963
Sterimol/B4: 9.43247	Sterimol/L: 19.668

Surface and Volume Properties
Accessible surface: 605.932	Positive charged surface: 388.125	Negative charged surface: 212.215	Volume: 321.75
Hydrophobic surface: 469.608	Hydrophilic surface: 136.324

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.