MMsINC Database Search


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MMsINC code: MMs03614460

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S₂

SMILES:

s1cc(nc1CSc1oc2c(n1)cc(cc2)C)C(=O)NCc1occc1

InChI:

InChI=1/C18H15N3O3S2/c1-11-4-5-15-13(7-11)21-18(24-15)26-10-16-20-14(9-25-16)17(22)19-8-12-3-2-6-23-12/h2-7,9H,8,10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0137 kcal/mol

Physical Properties
Molecular Weight: 385.468 g/mol	logS: -6.39982	SlogP: 4.94082	Reactive groups: 0

Topological Properties
Globularity: 0.0383319	Sterimol/B1: 3.17696	Sterimol/B2: 4.53375	Sterimol/B3: 4.58924
Sterimol/B4: 7.77215	Sterimol/L: 18.4438

Surface and Volume Properties
Accessible surface: 667.266	Positive charged surface: 340.248	Negative charged surface: 327.019	Volume: 337.25
Hydrophobic surface: 504.174	Hydrophilic surface: 163.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.