MMsINC Database Search


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MMsINC code: MMs01296613

Type: Neutral
Formula: C₂₁H₁₉N₃O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(N2CC(=O)C(c3ccccc3)=C2N)cc1

InChI:

InChI=1/C21H19N3O4S/c22-21-20(15-5-2-1-3-6-15)19(25)14-24(21)16-8-10-18(11-9-16)29(26,27)23-13-17-7-4-12-28-17/h1-12,23H,13-14,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3519 kcal/mol

Physical Properties
Molecular Weight: 409.466 g/mol	logS: -5.24611	SlogP: 2.7411	Reactive groups: 1

Topological Properties
Globularity: 0.0504037	Sterimol/B1: 2.64866	Sterimol/B2: 4.32624	Sterimol/B3: 4.77814
Sterimol/B4: 5.16271	Sterimol/L: 21.2913

Surface and Volume Properties
Accessible surface: 679.798	Positive charged surface: 364.433	Negative charged surface: 315.365	Volume: 367.375
Hydrophobic surface: 482.785	Hydrophilic surface: 197.013

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.