MMsINC Database Search


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MMsINC code: MMs01063888

Type: Neutral
Formula: C₂₃H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)CC)C)c1cc2c3CCCCc3[nH]c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7159 kcal/mol

Physical Properties
Molecular Weight: 425.553 g/mol	logS: -5.66272	SlogP: 3.86821	Reactive groups: 0

Topological Properties
Globularity: 0.192222	Sterimol/B1: 3.13557	Sterimol/B2: 3.59929	Sterimol/B3: 5.09754
Sterimol/B4: 7.95025	Sterimol/L: 14.6623

Surface and Volume Properties
Accessible surface: 639.054	Positive charged surface: 445.29	Negative charged surface: 191.136	Volume: 405.75
Hydrophobic surface: 504.744	Hydrophilic surface: 134.31

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.