MMsINC Database Search


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MMsINC code: MMs01063903

Type: Neutral
Formula: C₂₃H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(cc(c1)C)C)C)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C23H27N3O3S/c1-15-10-16(2)12-17(11-15)24-23(27)14-26(3)30(28,29)18-8-9-22-20(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)=77.4451 kcal/mol

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

Topological Properties
Globularity: 0.28192	Sterimol/B1: 2.13746	Sterimol/B2: 3.28179	Sterimol/B3: 6.40101
Sterimol/B4: 9.92094	Sterimol/L: 13.8434

Surface and Volume Properties
Accessible surface: 652.686	Positive charged surface: 456.884	Negative charged surface: 192.814	Volume: 404.125
Hydrophobic surface: 538.711	Hydrophilic surface: 113.975

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.