MMsINC Database Search


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MMsINC code: MMs00149115

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

s1c2c(CCCC2)c(C(=O)NCc2cccnc2)c1NC(=O)c1occc1

InChI:

InChI=1/C20H19N3O3S/c24-18(15-7-4-10-26-15)23-20-17(14-6-1-2-8-16(14)27-20)19(25)22-12-13-5-3-9-21-11-13/h3-5,7,9-11H,1-2,6,8,12H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8138 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -4.81615	SlogP: 4.06354	Reactive groups: 0

Topological Properties
Globularity: 0.0890748	Sterimol/B1: 2.69879	Sterimol/B2: 2.73003	Sterimol/B3: 5.13655
Sterimol/B4: 11.6794	Sterimol/L: 15.6976

Surface and Volume Properties
Accessible surface: 646.638	Positive charged surface: 404.809	Negative charged surface: 241.829	Volume: 348.875
Hydrophobic surface: 545.429	Hydrophilic surface: 101.209

Pharmacophoric Properties
Hydrogen bond donors: 2	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.