MMsINC Database Search


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MMsINC code: MMs00509841

Type: Neutral
Formula: C₂₀H₁₅N₃O₂S₂

SMILES:

s1ccnc1NC(=O)CSc1oc(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H15N3O2S2/c24-16(22-19-21-11-12-26-19)13-27-20-23-17(14-7-3-1-4-8-14)18(25-20)15-9-5-2-6-10-15/h1-12H,13H2,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7562 kcal/mol

Physical Properties
Molecular Weight: 393.491 g/mol	logS: -8.08071	SlogP: 5.1959	Reactive groups: 0

Topological Properties
Globularity: 0.023039	Sterimol/B1: 2.39764	Sterimol/B2: 2.78833	Sterimol/B3: 3.59646
Sterimol/B4: 8.94588	Sterimol/L: 19.8339

Surface and Volume Properties
Accessible surface: 649.401	Positive charged surface: 361.178	Negative charged surface: 288.224	Volume: 353.625
Hydrophobic surface: 505.695	Hydrophilic surface: 143.706

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.