MMsINC Database Search


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MMsINC code: MMs02732405

Type: Neutral
Formula: C₂₅H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1c2ncccc2ccc1)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C25H23N3O3S/c1-18-8-12-21(13-9-18)28(32(30,31)22-14-10-19(2)11-15-22)17-24(29)27-23-7-3-5-20-6-4-16-26-25(20)23/h3-16H,17H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.828 kcal/mol

Physical Properties
Molecular Weight: 445.543 g/mol	logS: -6.65511	SlogP: 4.68564	Reactive groups: 0

Topological Properties
Globularity: 0.0659029	Sterimol/B1: 2.06775	Sterimol/B2: 3.03158	Sterimol/B3: 5.1937
Sterimol/B4: 11.705	Sterimol/L: 18.023

Surface and Volume Properties
Accessible surface: 730.481	Positive charged surface: 427.863	Negative charged surface: 296.945	Volume: 419.125
Hydrophobic surface: 639.586	Hydrophilic surface: 90.895

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.