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MMsINC code: MMs02523829

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(=O)(=O)(NC1CCN(CC1)Cc1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C21H23N3O2S/c25-27(26,20-10-4-8-18-9-5-13-22-21(18)20)23-19-11-14-24(15-12-19)16-17-6-2-1-3-7-17/h1-10,13,19,23H,11-12,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6102 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -4.02957	SlogP: 3.4441	Reactive groups: 0

Topological Properties
Globularity: 0.16179	Sterimol/B1: 2.59093	Sterimol/B2: 3.21203	Sterimol/B3: 5.61692
Sterimol/B4: 7.6438	Sterimol/L: 14.2381

Surface and Volume Properties
Accessible surface: 591.88	Positive charged surface: 351.635	Negative charged surface: 236.624	Volume: 356.375
Hydrophobic surface: 500.704	Hydrophilic surface: 91.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02523830
NIH-ZINC02465246