MMsINC Database Search


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MMsINC code: MMs00211476

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1cccnc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H21N3O2S/c24-26(25,20-8-7-18-5-1-2-6-19(18)14-20)23-12-10-22(11-13-23)16-17-4-3-9-21-15-17/h1-9,14-15H,10-13,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.012 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -3.73281	SlogP: 3.0077	Reactive groups: 0

Topological Properties
Globularity: 0.0842548	Sterimol/B1: 3.04841	Sterimol/B2: 3.45406	Sterimol/B3: 5.33277
Sterimol/B4: 6.70356	Sterimol/L: 16.9678

Surface and Volume Properties
Accessible surface: 615.413	Positive charged surface: 384.355	Negative charged surface: 219.986	Volume: 348
Hydrophobic surface: 538.676	Hydrophilic surface: 76.737

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

MMs00211477
ASINEX-ZINC00896846