MMsINC Database Search


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MMsINC code: MMs02072695

Type: Neutral
Formula: C₂₁H₂₅N₃O₂S

SMILES:

S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)N1CCCCC1CC

InChI:

InChI=1/C21H25N3O2S/c1-3-16-6-4-5-11-23(16)20(25)12-17-14-27-21-22-19(13-24(17)21)15-7-9-18(26-2)10-8-15/h7-10,13-14,16H,3-6,11-12H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.288 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -5.07469	SlogP: 4.644	Reactive groups: 0

Topological Properties
Globularity: 0.103974	Sterimol/B1: 2.52399	Sterimol/B2: 2.62904	Sterimol/B3: 7.07443
Sterimol/B4: 8.95724	Sterimol/L: 17.8105

Surface and Volume Properties
Accessible surface: 663.327	Positive charged surface: 438.717	Negative charged surface: 224.61	Volume: 371
Hydrophobic surface: 582.374	Hydrophilic surface: 80.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.