MMsINC Database Search


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MMsINC code: MMs02029130

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

S(=O)(=O)(NCCc1nc2n(c1)C=CC=C2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H19N3O2S/c25-27(26,20-11-9-18(10-12-20)17-6-2-1-3-7-17)22-14-13-19-16-24-15-5-4-8-21(24)23-19/h1-12,15-16,22H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2521 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -4.86237	SlogP: 3.56857	Reactive groups: 0

Topological Properties
Globularity: 0.0467475	Sterimol/B1: 3.03489	Sterimol/B2: 3.27121	Sterimol/B3: 4.27608
Sterimol/B4: 9.20991	Sterimol/L: 17.8144

Surface and Volume Properties
Accessible surface: 653.446	Positive charged surface: 328.446	Negative charged surface: 313.929	Volume: 355.75
Hydrophobic surface: 541.943	Hydrophilic surface: 111.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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.