MMsINC Database Search


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MMsINC code: MMs02039572

Type: Neutral
Formula: C₂₀H₂₁N₃OS

SMILES:

S(CCNC(=O)c1ccc(cc1)C)c1[nH]c(cn1)-c1ccc(cc1)C

InChI:

InChI=1/C20H21N3OS/c1-14-3-7-16(8-4-14)18-13-22-20(23-18)25-12-11-21-19(24)17-9-5-15(2)6-10-17/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1533 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -6.89573	SlogP: 4.21564	Reactive groups: 0

Topological Properties
Globularity: 0.00347444	Sterimol/B1: 2.37631	Sterimol/B2: 2.51211	Sterimol/B3: 3.62362
Sterimol/B4: 5.23944	Sterimol/L: 22.9713

Surface and Volume Properties
Accessible surface: 664.703	Positive charged surface: 397.578	Negative charged surface: 267.125	Volume: 349.875
Hydrophobic surface: 538.974	Hydrophilic surface: 125.729

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.