MMsINC Database Search


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MMsINC code: MMs01541805

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S₂

SMILES:

s1c2N=C(NC(=O)c2c(C)c1C)CSCC(=O)N(C(C)C)c1ccccc1

InChI:

InChI=1/C20H23N3O2S2/c1-12(2)23(15-8-6-5-7-9-15)17(24)11-26-10-16-21-19(25)18-13(3)14(4)27-20(18)22-16/h5-9,12H,10-11H2,1-4H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.19 kcal/mol

Physical Properties
Molecular Weight: 401.555 g/mol	logS: -6.16706	SlogP: 4.31314	Reactive groups: 0

Topological Properties
Globularity: 0.0336486	Sterimol/B1: 3.65392	Sterimol/B2: 3.72263	Sterimol/B3: 3.99391
Sterimol/B4: 5.50829	Sterimol/L: 19.063

Surface and Volume Properties
Accessible surface: 681.906	Positive charged surface: 391.508	Negative charged surface: 290.398	Volume: 378.375
Hydrophobic surface: 513.938	Hydrophilic surface: 167.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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.