MMsINC Database Search


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MMsINC code: MMs00217473

Type: Neutral
Formula: C₂₄H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC1=Cc2c(NC1=O)c(C)c(cc2)C)Cc1cccnc1)c1ccccc1

InChI:

InChI=1/C24H23N3O3S/c1-17-10-11-20-13-21(24(28)26-23(20)18(17)2)16-27(15-19-7-6-12-25-14-19)31(29,30)22-8-4-3-5-9-22/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)=80.032 kcal/mol

Physical Properties
Molecular Weight: 433.532 g/mol	logS: -5.07683	SlogP: 4.19144	Reactive groups: 0

Topological Properties
Globularity: 0.102482	Sterimol/B1: 4.06396	Sterimol/B2: 4.10847	Sterimol/B3: 4.21815
Sterimol/B4: 6.77479	Sterimol/L: 17.3918

Surface and Volume Properties
Accessible surface: 633.529	Positive charged surface: 376.711	Negative charged surface: 256.818	Volume: 403.25
Hydrophobic surface: 518.377	Hydrophilic surface: 115.152

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.