MMsINC Database Search


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MMsINC code: MMs02037977

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(CCC)c1nc2c(n1CC(=O)N1CCc3c1cccc3)cccc2

InChI:

InChI=1/C20H21N3O3S/c1-2-13-27(25,26)20-21-16-8-4-6-10-18(16)23(20)14-19(24)22-12-11-15-7-3-5-9-17(15)22/h3-10H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0254 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -5.04431	SlogP: 3.07567	Reactive groups: 0

Topological Properties
Globularity: 0.197643	Sterimol/B1: 2.43116	Sterimol/B2: 3.85402	Sterimol/B3: 5.14294
Sterimol/B4: 11.232	Sterimol/L: 14.9408

Surface and Volume Properties
Accessible surface: 615.737	Positive charged surface: 358.778	Negative charged surface: 256.958	Volume: 353.5
Hydrophobic surface: 501.518	Hydrophilic surface: 114.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.