MMsINC Database Search


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MMsINC code: MMs00653231

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S₂

SMILES:

s1cc(nc1NC(=O)CSc1oc(c(n1)-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C21H17N3O2S2/c1-14-12-27-20(22-14)23-17(25)13-28-21-24-18(15-8-4-2-5-9-15)19(26-21)16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7899 kcal/mol

Physical Properties
Molecular Weight: 407.518 g/mol	logS: -8.3941	SlogP: 5.50432	Reactive groups: 0

Topological Properties
Globularity: 0.0190058	Sterimol/B1: 3.18957	Sterimol/B2: 3.20852	Sterimol/B3: 5.2889
Sterimol/B4: 6.13675	Sterimol/L: 20.9222

Surface and Volume Properties
Accessible surface: 689.262	Positive charged surface: 378.129	Negative charged surface: 311.133	Volume: 371.5
Hydrophobic surface: 550.162	Hydrophilic surface: 139.1

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.