MMsINC Database Search


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MMsINC code: MMs02239035

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S₂

SMILES:

S1c2c(N(CN(CCO)CN3c4c(SC3=O)cccc4)C1=O)cccc2

InChI:

InChI=1/C18H17N3O3S2/c22-10-9-19(11-20-13-5-1-3-7-15(13)25-17(20)23)12-21-14-6-2-4-8-16(14)26-18(21)24/h1-8,22H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9422 kcal/mol

Physical Properties
Molecular Weight: 387.484 g/mol	logS: -3.73875	SlogP: 3.6603	Reactive groups: 0

Topological Properties
Globularity: 0.330226	Sterimol/B1: 3.52855	Sterimol/B2: 4.22349	Sterimol/B3: 5.14944
Sterimol/B4: 7.63685	Sterimol/L: 11.5143

Surface and Volume Properties
Accessible surface: 548.068	Positive charged surface: 284.403	Negative charged surface: 263.665	Volume: 337
Hydrophobic surface: 344.958	Hydrophilic surface: 203.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.