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MMsINC code: MMs01272019

Type: Neutral
Formula: C₂₀H₁₇N₃O₃S₂

SMILES:

s1c2CCCCc2c2c1ncnc2SCC(=O)c1cc2NC(=O)COc2cc1

InChI:

InChI=1/C20H17N3O3S2/c24-14(11-5-6-15-13(7-11)23-17(25)8-26-15)9-27-19-18-12-3-1-2-4-16(12)28-20(18)22-10-21-19/h5-7,10H,1-4,8-9H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0212 kcal/mol

Physical Properties
Molecular Weight: 411.506 g/mol	logS: -7.4747	SlogP: 3.87594	Reactive groups: 0

Topological Properties
Globularity: 0.0108146	Sterimol/B1: 2.74387	Sterimol/B2: 3.1563	Sterimol/B3: 4.90847
Sterimol/B4: 5.96973	Sterimol/L: 19.4879

Surface and Volume Properties
Accessible surface: 631.861	Positive charged surface: 402.707	Negative charged surface: 223.594	Volume: 356.375
Hydrophobic surface: 429.14	Hydrophilic surface: 202.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.