MMsINC Database Search


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MMsINC code: MMs01029792

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S₂

SMILES:

S1CC(=O)N(c2cccnc12)CCCC(=O)NCCc1ccc(SC)cc1

InChI:

InChI=1/C20H23N3O2S2/c1-26-16-8-6-15(7-9-16)10-12-21-18(24)5-3-13-23-17-4-2-11-22-20(17)27-14-19(23)25/h2,4,6-9,11H,3,5,10,12-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5807 kcal/mol

Physical Properties
Molecular Weight: 401.555 g/mol	logS: -4.81137	SlogP: 3.38127	Reactive groups: 0

Topological Properties
Globularity: 0.0440968	Sterimol/B1: 2.18889	Sterimol/B2: 4.08098	Sterimol/B3: 5.2385
Sterimol/B4: 6.05272	Sterimol/L: 21.5971

Surface and Volume Properties
Accessible surface: 694.462	Positive charged surface: 422.348	Negative charged surface: 272.113	Volume: 377.75
Hydrophobic surface: 502.902	Hydrophilic surface: 191.56

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.