MMsINC Database Search


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MMsINC code: MMs01589699

Type: Neutral
Formula: C₂₀H₂₃NO₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C20H23NO3S/c1-16(22)19-7-9-20(10-8-19)25(23,24)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9119 kcal/mol

Physical Properties
Molecular Weight: 357.474 g/mol	logS: -4.38224	SlogP: 3.53257	Reactive groups: 0

Topological Properties
Globularity: 0.0870029	Sterimol/B1: 2.64798	Sterimol/B2: 3.73057	Sterimol/B3: 5.18831
Sterimol/B4: 6.2035	Sterimol/L: 17.9659

Surface and Volume Properties
Accessible surface: 608.744	Positive charged surface: 354.869	Negative charged surface: 253.875	Volume: 343.125
Hydrophobic surface: 513.009	Hydrophilic surface: 95.735

Pharmacophoric Properties
Hydrogen bond donors: 0	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.