MMsINC Database Search


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MMsINC code: MMs00216211

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S₂

SMILES:

s1c2N=C(SCC(=O)Nc3ccc(cc3)C)N(CC=C)C(=O)c2cc1CC

InChI:

InChI=1/C20H21N3O2S2/c1-4-10-23-19(25)16-11-15(5-2)27-18(16)22-20(23)26-12-17(24)21-14-8-6-13(3)7-9-14/h4,6-9,11H,1,5,10,12H2,2-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2486 kcal/mol

Physical Properties
Molecular Weight: 399.539 g/mol	logS: -6.58005	SlogP: 4.62009	Reactive groups: 0

Topological Properties
Globularity: 0.0269739	Sterimol/B1: 2.18065	Sterimol/B2: 2.73671	Sterimol/B3: 3.82704
Sterimol/B4: 9.94291	Sterimol/L: 20.3067

Surface and Volume Properties
Accessible surface: 691.595	Positive charged surface: 411.676	Negative charged surface: 279.919	Volume: 373.125
Hydrophobic surface: 508.998	Hydrophilic surface: 182.597

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.