MMsINC Database Search


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MMsINC code: MMs02537136

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)c1nccn1C

InChI:

InChI=1/C20H19N3O3S/c1-14-12-15-6-3-4-9-18(15)23(14)27(25,26)17-8-5-7-16(13-17)19(24)20-21-10-11-22(20)2/h3-11,13-14H,12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0928 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -4.03624	SlogP: 3.15017	Reactive groups: 0

Topological Properties
Globularity: 0.0896205	Sterimol/B1: 2.50577	Sterimol/B2: 3.74287	Sterimol/B3: 4.85548
Sterimol/B4: 7.38896	Sterimol/L: 16.6861

Surface and Volume Properties
Accessible surface: 600.841	Positive charged surface: 370.537	Negative charged surface: 230.305	Volume: 349.125
Hydrophobic surface: 483.339	Hydrophilic surface: 117.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.