MMsINC Database Search


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MMsINC code: MMs00676147

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S₂

SMILES:

S1\C(=C/c2ccc(N(CC)CC)cc2O)\C(=O)N(Cc2cccnc2)C1=S

InChI:

InChI=1/C20H21N3O2S2/c1-3-22(4-2)16-8-7-15(17(24)11-16)10-18-19(25)23(20(26)27-18)13-14-6-5-9-21-12-14/h5-12,24H,3-4,13H2,1-2H3/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.824 kcal/mol

Physical Properties
Molecular Weight: 399.539 g/mol	logS: -4.96759	SlogP: 4.3012	Reactive groups: 0

Topological Properties
Globularity: 0.06402	Sterimol/B1: 3.08016	Sterimol/B2: 3.25154	Sterimol/B3: 4.91669
Sterimol/B4: 7.0131	Sterimol/L: 17.7145

Surface and Volume Properties
Accessible surface: 648.885	Positive charged surface: 392.199	Negative charged surface: 256.686	Volume: 371.75
Hydrophobic surface: 402.908	Hydrophilic surface: 245.977

Pharmacophoric Properties
Hydrogen bond donors: 1	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.