MMsINC Database Search


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MMsINC code: MMs01211690

Type: Neutral
Formula: C₂₀H₂₈N₄O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)NCCOC)c1nc(cc(n1)N(C)C)C(C)C

InChI:

InChI=1/C20H28N4O2S/c1-14(2)17-12-18(24(3)4)23-20(22-17)27-13-15-7-6-8-16(11-15)19(25)21-9-10-26-5/h6-8,11-12,14H,9-10,13H2,1-5H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9366 kcal/mol

Physical Properties
Molecular Weight: 388.536 g/mol	logS: -4.92315	SlogP: 3.6009	Reactive groups: 0

Topological Properties
Globularity: 0.0496453	Sterimol/B1: 2.25076	Sterimol/B2: 2.9078	Sterimol/B3: 5.9327
Sterimol/B4: 8.69369	Sterimol/L: 21.5777

Surface and Volume Properties
Accessible surface: 733.684	Positive charged surface: 546.875	Negative charged surface: 186.809	Volume: 388.625
Hydrophobic surface: 572.734	Hydrophilic surface: 160.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.