MMsINC Database Search


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MMsINC code: MMs01211004

Type: Neutral
Formula: C₂₀H₂₈N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc(COC)c1Cc1cc(ccc1)C)C)C

InChI:

InChI=1/C20H28N4O3S/c1-15-6-5-7-17(12-15)13-18-19(14-27-3)21-16(2)22-20(18)23-8-10-24(11-9-23)28(4,25)26/h5-7,12H,8-11,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.521 kcal/mol

Physical Properties
Molecular Weight: 404.535 g/mol	logS: -3.09755	SlogP: 2.17861	Reactive groups: 0

Topological Properties
Globularity: 0.159323	Sterimol/B1: 2.42459	Sterimol/B2: 3.71201	Sterimol/B3: 5.3839
Sterimol/B4: 10.43	Sterimol/L: 16.3468

Surface and Volume Properties
Accessible surface: 664.499	Positive charged surface: 459.743	Negative charged surface: 204.757	Volume: 383.75
Hydrophobic surface: 560.295	Hydrophilic surface: 104.204

Pharmacophoric Properties
Hydrogen bond donors: 0	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.