MMsINC Database Search


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MMsINC code: MMs03310417

Type: Neutral
Formula: C₁₇H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ncccc1)Cc1ccccc1

InChI:

InChI=1/C17H21N3O2S/c21-23(22,15-16-6-2-1-3-7-16)20-12-10-19(11-13-20)14-17-8-4-5-9-18-17/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4509 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -1.95189	SlogP: 2.262	Reactive groups: 0

Topological Properties
Globularity: 0.0435815	Sterimol/B1: 3.20901	Sterimol/B2: 3.62024	Sterimol/B3: 3.74561
Sterimol/B4: 5.12667	Sterimol/L: 18.1368

Surface and Volume Properties
Accessible surface: 581.23	Positive charged surface: 391.552	Negative charged surface: 189.678	Volume: 316.375
Hydrophobic surface: 522.871	Hydrophilic surface: 58.359

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

MMs03310418
PUBCHEM-ZINC05572128