MMsINC Database Search


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MMsINC code: MMs01988768

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S₂

SMILES:

S1\C(=C\c2ccc(cc2)CC)\C(=O)N(CC(=O)Nc2ccccc2O)C1=S

InChI:

InChI=1/C20H18N2O3S2/c1-2-13-7-9-14(10-8-13)11-17-19(25)22(20(26)27-17)12-18(24)21-15-5-3-4-6-16(15)23/h3-11,23H,2,12H2,1H3,(H,21,24)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.054 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -6.86157	SlogP: 3.79447	Reactive groups: 0

Topological Properties
Globularity: 0.0922685	Sterimol/B1: 2.71574	Sterimol/B2: 3.38415	Sterimol/B3: 4.69691
Sterimol/B4: 8.67869	Sterimol/L: 17.3335

Surface and Volume Properties
Accessible surface: 654.269	Positive charged surface: 345.11	Negative charged surface: 309.159	Volume: 359.125
Hydrophobic surface: 424.584	Hydrophilic surface: 229.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.