MMsINC Database Search


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MMsINC code: MMs03700714

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S₂

SMILES:

S1\C(=C\c2cc(OCC)c(OCC=C)cc2)\C(=O)N(Cc2cccnc2)C1=S

InChI:

InChI=1/C21H20N2O3S2/c1-3-10-26-17-8-7-15(11-18(17)25-4-2)12-19-20(24)23(21(27)28-19)14-16-6-5-9-22-13-16/h3,5-9,11-13H,1,4,10,14H2,2H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.594 kcal/mol

Physical Properties
Molecular Weight: 412.534 g/mol	logS: -5.67191	SlogP: 4.7129	Reactive groups: 0

Topological Properties
Globularity: 0.043455	Sterimol/B1: 3.10845	Sterimol/B2: 3.19911	Sterimol/B3: 3.84961
Sterimol/B4: 9.70585	Sterimol/L: 17.0406

Surface and Volume Properties
Accessible surface: 689.1	Positive charged surface: 401.301	Negative charged surface: 287.799	Volume: 384.5
Hydrophobic surface: 445.315	Hydrophilic surface: 243.785

Pharmacophoric Properties
Hydrogen bond donors: 0	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.