MMsINC Database Search


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MMsINC code: MMs01682074

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(Cc1occc1)CC(=O)NCc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O4S/c1-16-6-8-19(9-7-16)28(25,26)23(14-18-5-3-11-27-18)15-20(24)22-13-17-4-2-10-21-12-17/h2-12H,13-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3572 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -3.97416	SlogP: 3.02312	Reactive groups: 0

Topological Properties
Globularity: 0.0884173	Sterimol/B1: 2.24447	Sterimol/B2: 2.84968	Sterimol/B3: 5.14397
Sterimol/B4: 13.081	Sterimol/L: 16.3795

Surface and Volume Properties
Accessible surface: 656.971	Positive charged surface: 393.563	Negative charged surface: 263.408	Volume: 368.75
Hydrophobic surface: 541.95	Hydrophilic surface: 115.021

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.