MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02741567

Type: Neutral
Formula: C₂₄H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2C)C)Cc1cccnc1)c1ccccc1

InChI:

InChI=1/C24H23N3O3S/c1-17-11-18(2)22-13-20(24(28)26-23(22)12-17)16-27(15-19-7-6-10-25-14-19)31(29,30)21-8-4-3-5-9-21/h3-14H,15-16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2724 kcal/mol

Physical Properties
Molecular Weight: 433.532 g/mol	logS: -5.39028	SlogP: 4.19144	Reactive groups: 0

Topological Properties
Globularity: 0.123992	Sterimol/B1: 2.83657	Sterimol/B2: 3.21427	Sterimol/B3: 5.4757
Sterimol/B4: 7.34816	Sterimol/L: 17.4701

Surface and Volume Properties
Accessible surface: 635.122	Positive charged surface: 373.283	Negative charged surface: 261.839	Volume: 404.125
Hydrophobic surface: 510.196	Hydrophilic surface: 124.926

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.