MMsINC Database Search


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MMsINC code: MMs02741360

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S=C(Nc1ncccc1C)NC(=O)c1cc(OCC)c(OCC)c(OCC)c1

InChI:

InChI=1/C20H25N3O4S/c1-5-25-15-11-14(12-16(26-6-2)17(15)27-7-3)19(24)23-20(28)22-18-13(4)9-8-10-21-18/h8-12H,5-7H2,1-4H3,(H2,21,22,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.259 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -5.16472	SlogP: 3.71292	Reactive groups: 0

Topological Properties
Globularity: 0.0148885	Sterimol/B1: 2.54484	Sterimol/B2: 2.54967	Sterimol/B3: 3.22955
Sterimol/B4: 11.1034	Sterimol/L: 19.0189

Surface and Volume Properties
Accessible surface: 722.667	Positive charged surface: 493.894	Negative charged surface: 228.772	Volume: 382.125
Hydrophobic surface: 531.321	Hydrophilic surface: 191.346

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.