MMsINC Database Search


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MMsINC code: MMs01000460

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

S1C(NC(=O)C(C#N)=C1SCCCC)c1ccc(OC)cc1OC

InChI:

InChI=1/C17H20N2O3S2/c1-4-5-8-23-17-13(10-18)15(20)19-16(24-17)12-7-6-11(21-2)9-14(12)22-3/h6-7,9,16H,4-5,8H2,1-3H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0878 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -5.70359	SlogP: 3.92938	Reactive groups: 0

Topological Properties
Globularity: 0.162824	Sterimol/B1: 3.95208	Sterimol/B2: 4.3429	Sterimol/B3: 5.08062
Sterimol/B4: 7.20112	Sterimol/L: 15.0718

Surface and Volume Properties
Accessible surface: 586.065	Positive charged surface: 383.538	Negative charged surface: 202.528	Volume: 334.25
Hydrophobic surface: 372.113	Hydrophilic surface: 213.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.