MMsINC Database Search


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MMsINC code: MMs00581177

Type: Neutral
Formula: C₂₀H₂₅NO₃S

SMILES:

S(=O)(=O)(CCN1CCC(O)(CC1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H25NO3S/c1-17-7-9-19(10-8-17)25(23,24)16-15-21-13-11-20(22,12-14-21)18-5-3-2-4-6-18/h2-10,22H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9496 kcal/mol

Physical Properties
Molecular Weight: 359.49 g/mol	logS: -4.01512	SlogP: 3.06382	Reactive groups: 0

Topological Properties
Globularity: 0.071605	Sterimol/B1: 2.21316	Sterimol/B2: 3.80538	Sterimol/B3: 3.94984
Sterimol/B4: 6.84513	Sterimol/L: 19.197

Surface and Volume Properties
Accessible surface: 627.188	Positive charged surface: 380.908	Negative charged surface: 246.28	Volume: 347.625
Hydrophobic surface: 543.008	Hydrophilic surface: 84.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00581178
CHEMBLOCK-ZINC06213950