MMsINC Database Search


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MMsINC code: MMs02039126

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1cc(C)c(OC)cc1

InChI:

InChI=1/C20H23N3O3S/c1-14-13-16(7-8-19(14)26-2)27(24,25)23-11-9-15(10-12-23)20-21-17-5-3-4-6-18(17)22-20/h3-8,13,15H,9-12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7241 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -4.01712	SlogP: 3.44822	Reactive groups: 0

Topological Properties
Globularity: 0.045499	Sterimol/B1: 2.14218	Sterimol/B2: 2.55845	Sterimol/B3: 5.60453
Sterimol/B4: 6.09347	Sterimol/L: 20.4214

Surface and Volume Properties
Accessible surface: 642.525	Positive charged surface: 421.915	Negative charged surface: 220.61	Volume: 358.25
Hydrophobic surface: 547.683	Hydrophilic surface: 94.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.