MMsINC Database Search


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MMsINC code: MMs01031990

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CCN(CC1)c1ncccc1)cccc3C

InChI:

InChI=1/C22H21N3O2S/c1-15-5-4-6-17-20(15)21-16(14-27-17)13-18(28-21)22(26)25-11-9-24(10-12-25)19-7-2-3-8-23-19/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.929 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.19728	SlogP: 4.23972	Reactive groups: 0

Topological Properties
Globularity: 0.07806	Sterimol/B1: 2.34564	Sterimol/B2: 2.70131	Sterimol/B3: 5.86678
Sterimol/B4: 7.03715	Sterimol/L: 18.5992

Surface and Volume Properties
Accessible surface: 633.46	Positive charged surface: 425.582	Negative charged surface: 207.878	Volume: 366.125
Hydrophobic surface: 555.282	Hydrophilic surface: 78.178

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.