MMsINC Database Search


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MMsINC code: MMs01374417

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S₃

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C21H25N3O4S3/c1-4-24(5-2)31(26,27)17-10-7-15(8-11-17)22-20(25)14-29-21-23-18-12-9-16(28-6-3)13-19(18)30-21/h7-13H,4-6,14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1741 kcal/mol

Physical Properties
Molecular Weight: 479.646 g/mol	logS: -6.63513	SlogP: 4.4563	Reactive groups: 0

Topological Properties
Globularity: 0.0225284	Sterimol/B1: 2.53045	Sterimol/B2: 3.46079	Sterimol/B3: 4.60905
Sterimol/B4: 7.64968	Sterimol/L: 25.03

Surface and Volume Properties
Accessible surface: 776.708	Positive charged surface: 454.346	Negative charged surface: 322.362	Volume: 429.625
Hydrophobic surface: 549.651	Hydrophilic surface: 227.057

Pharmacophoric Properties
Hydrogen bond donors: 1	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.