MMsINC Database Search


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MMsINC code: MMs02002342

Type: Neutral
Formula: C₂₁H₂₀N₄OS₂

SMILES:

s1c2cc(ccc2nc1NC(=O)CSc1nccn1-c1cc(cc(c1)C)C)C

InChI:

InChI=1/C21H20N4OS2/c1-13-4-5-17-18(11-13)28-20(23-17)24-19(26)12-27-21-22-6-7-25(21)16-9-14(2)8-15(3)10-16/h4-11H,12H2,1-3H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1204 kcal/mol

Physical Properties
Molecular Weight: 408.55 g/mol	logS: -8.03515	SlogP: 5.13806	Reactive groups: 0

Topological Properties
Globularity: 0.0323563	Sterimol/B1: 3.92042	Sterimol/B2: 4.25835	Sterimol/B3: 4.51197
Sterimol/B4: 7.55122	Sterimol/L: 20.825

Surface and Volume Properties
Accessible surface: 708.994	Positive charged surface: 421.482	Negative charged surface: 287.512	Volume: 382
Hydrophobic surface: 578.886	Hydrophilic surface: 130.108

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.