MMsINC Database Search


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MMsINC code: MMs01275539

Type: Neutral
Formula: C₂₀H₂₃N₃OS

SMILES:

s1c2c(CCCC2)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)C(C)(C)C

InChI:

InChI=1/C20H23N3OS/c1-20(2,3)19(24)23-18-16(12-8-4-7-11-15(12)25-18)17-21-13-9-5-6-10-14(13)22-17/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9631 kcal/mol

Physical Properties
Molecular Weight: 353.49 g/mol	logS: -6.35882	SlogP: 5.15474	Reactive groups: 0

Topological Properties
Globularity: 0.0530998	Sterimol/B1: 3.47481	Sterimol/B2: 3.62165	Sterimol/B3: 3.75705
Sterimol/B4: 10.2141	Sterimol/L: 14.4991

Surface and Volume Properties
Accessible surface: 607.693	Positive charged surface: 389.694	Negative charged surface: 217.999	Volume: 345.125
Hydrophobic surface: 520.477	Hydrophilic surface: 87.216

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.