MMsINC Database Search


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MMsINC code: MMs00637490

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S₂

SMILES:

s1c2N=C(SCC(=O)Nc3cc(cc(c3)C)C)N(CC=C)C(=O)c2cc1C

InChI:

InChI=1/C20H21N3O2S2/c1-5-6-23-19(25)16-10-14(4)27-18(16)22-20(23)26-11-17(24)21-15-8-12(2)7-13(3)9-15/h5,7-10H,1,6,11H2,2-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6696 kcal/mol

Physical Properties
Molecular Weight: 399.539 g/mol	logS: -6.8522	SlogP: 4.67456	Reactive groups: 0

Topological Properties
Globularity: 0.0399704	Sterimol/B1: 2.67544	Sterimol/B2: 3.96027	Sterimol/B3: 5.31255
Sterimol/B4: 8.43233	Sterimol/L: 18.9579

Surface and Volume Properties
Accessible surface: 694.292	Positive charged surface: 398.401	Negative charged surface: 295.892	Volume: 372.875
Hydrophobic surface: 534.596	Hydrophilic surface: 159.696

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.