MMsINC Database Search


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MMsINC code: MMs02580748

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

s1c(cnc1NC(=O)CNc1ccc(OCC)cc1)Cc1ccccc1

InChI:

InChI=1/C20H21N3O2S/c1-2-25-17-10-8-16(9-11-17)21-14-19(24)23-20-22-13-18(26-20)12-15-6-4-3-5-7-15/h3-11,13,21H,2,12,14H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8442 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -4.98258	SlogP: 4.18317	Reactive groups: 0

Topological Properties
Globularity: 0.0324321	Sterimol/B1: 3.45284	Sterimol/B2: 4.00176	Sterimol/B3: 4.25409
Sterimol/B4: 5.31281	Sterimol/L: 21.9936

Surface and Volume Properties
Accessible surface: 676.129	Positive charged surface: 430.698	Negative charged surface: 245.431	Volume: 354.5
Hydrophobic surface: 557.013	Hydrophilic surface: 119.116

Pharmacophoric Properties
Hydrogen bond donors: 2	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.