MMsINC Database Search


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MMsINC code: MMs02121286

Type: Neutral
Formula: C₂₁H₂₃N₃OS

SMILES:

S(=O)(Cc1nc(nc(N(CC)CC)c1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H23N3OS/c1-3-24(4-2)20-15-18(16-26(25)19-13-9-6-10-14-19)22-21(23-20)17-11-7-5-8-12-17/h5-15H,3-4,16H2,1-2H3/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1121 kcal/mol

Physical Properties
Molecular Weight: 365.501 g/mol	logS: -6.07748	SlogP: 4.564	Reactive groups: 0

Topological Properties
Globularity: 0.0355637	Sterimol/B1: 2.2325	Sterimol/B2: 2.43163	Sterimol/B3: 4.15351
Sterimol/B4: 11.3911	Sterimol/L: 16.7661

Surface and Volume Properties
Accessible surface: 652.053	Positive charged surface: 408.824	Negative charged surface: 237.89	Volume: 363.625
Hydrophobic surface: 537.652	Hydrophilic surface: 114.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.