MMsINC Database Search


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MMsINC code: MMs01450158

Type: Neutral
Formula: C₂₃H₂₇NO₃S

SMILES:

s1cc(c2CCCCc12)C(OCC(=O)N1CCC(CC1)Cc1ccccc1)=O

InChI:

InChI=1/C23H27NO3S/c25-22(15-27-23(26)20-16-28-21-9-5-4-8-19(20)21)24-12-10-18(11-13-24)14-17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5826 kcal/mol

Physical Properties
Molecular Weight: 397.539 g/mol	logS: -5.34728	SlogP: 4.26491	Reactive groups: 0

Topological Properties
Globularity: 0.0253036	Sterimol/B1: 2.49842	Sterimol/B2: 3.08409	Sterimol/B3: 3.8052
Sterimol/B4: 8.11965	Sterimol/L: 20.3802

Surface and Volume Properties
Accessible surface: 689.3	Positive charged surface: 452.191	Negative charged surface: 237.109	Volume: 390.875
Hydrophobic surface: 624.09	Hydrophilic surface: 65.21

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.