MMsINC Database Search


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MMsINC code: MMs00428446

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc(C(=O)NCc2ncccc2)c(cc1)C

InChI:

InChI=1/C20H25N3O3S/c1-15-8-11-23(12-9-15)27(25,26)18-7-6-16(2)19(13-18)20(24)22-14-17-5-3-4-10-21-17/h3-7,10,13,15H,8-9,11-12,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3644 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -3.85054	SlogP: 3.00702	Reactive groups: 0

Topological Properties
Globularity: 0.180329	Sterimol/B1: 2.19991	Sterimol/B2: 3.21355	Sterimol/B3: 6.16824
Sterimol/B4: 9.65293	Sterimol/L: 14.4422

Surface and Volume Properties
Accessible surface: 650.319	Positive charged surface: 430.328	Negative charged surface: 219.992	Volume: 367.25
Hydrophobic surface: 528.104	Hydrophilic surface: 122.215

Pharmacophoric Properties
Hydrogen bond donors: 1	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.