MMsINC Database Search


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MMsINC code: MMs01009204

Type: Neutral
Formula: C₂₁H₂₅N₃O₂S

SMILES:

S(CC(=O)N1CCC(CC1)C(=O)N)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C21H25N3O2S/c22-21(26)14-9-11-24(12-10-14)19(25)13-27-20-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)20/h1,3,5,7,14H,2,4,6,8-13H2,(H2,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.622 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -4.73763	SlogP: 2.92954	Reactive groups: 0

Topological Properties
Globularity: 0.102673	Sterimol/B1: 2.51334	Sterimol/B2: 3.9243	Sterimol/B3: 4.55684
Sterimol/B4: 9.82462	Sterimol/L: 15.6316

Surface and Volume Properties
Accessible surface: 641.08	Positive charged surface: 435.786	Negative charged surface: 201.174	Volume: 364.625
Hydrophobic surface: 474.69	Hydrophilic surface: 166.39

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.