MMsINC Database Search


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MMsINC code: MMs01647373

Type: Neutral
Formula: C₂₅H₂₇NO₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(O)(c1ccccc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C25H27NO3S/c1-20-12-14-24(15-13-20)30(28,29)26-18-16-23(17-19-26)25(27,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23,27H,16-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0799 kcal/mol

Physical Properties
Molecular Weight: 421.561 g/mol	logS: -5.73433	SlogP: 4.64332	Reactive groups: 0

Topological Properties
Globularity: 0.254284	Sterimol/B1: 2.0654	Sterimol/B2: 5.80381	Sterimol/B3: 5.90326
Sterimol/B4: 7.74611	Sterimol/L: 14.8448

Surface and Volume Properties
Accessible surface: 660.176	Positive charged surface: 384.445	Negative charged surface: 275.731	Volume: 406.5
Hydrophobic surface: 587.912	Hydrophilic surface: 72.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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.