MMsINC Database Search


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MMsINC code: MMs01063899

Type: Neutral
Formula: C₂₃H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(C)c(cc1)C)C)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C23H27N3O3S/c1-15-8-9-17(12-16(15)2)24-23(27)14-26(3)30(28,29)18-10-11-22-20(13-18)19-6-4-5-7-21(19)25-22/h8-13,25H,4-7,14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7194 kcal/mol

Physical Properties
Molecular Weight: 425.553 g/mol	logS: -5.62142	SlogP: 3.92268	Reactive groups: 0

Topological Properties
Globularity: 0.202781	Sterimol/B1: 2.61858	Sterimol/B2: 2.94158	Sterimol/B3: 6.04981
Sterimol/B4: 8.9328	Sterimol/L: 13.9979

Surface and Volume Properties
Accessible surface: 651.752	Positive charged surface: 445.922	Negative charged surface: 202.413	Volume: 405.375
Hydrophobic surface: 537.459	Hydrophilic surface: 114.293

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.