MMsINC Database Search


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MMsINC code: MMs02037924

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(CC)c1nc2c(n1CC(=O)N1CCCc3c1cccc3)cccc2

InChI:

InChI=1/C20H21N3O3S/c1-2-27(25,26)20-21-16-10-4-6-12-18(16)23(20)14-19(24)22-13-7-9-15-8-3-5-11-17(15)22/h3-6,8,10-12H,2,7,9,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4743 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -5.04431	SlogP: 3.07567	Reactive groups: 0

Topological Properties
Globularity: 0.226807	Sterimol/B1: 2.18339	Sterimol/B2: 4.55008	Sterimol/B3: 5.24796
Sterimol/B4: 10.3401	Sterimol/L: 14.8427

Surface and Volume Properties
Accessible surface: 603.776	Positive charged surface: 350.534	Negative charged surface: 253.242	Volume: 349
Hydrophobic surface: 500.294	Hydrophilic surface: 103.482

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.