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MMsINC code: MMs01211698

Type: Neutral
Formula: C₂₀H₃₀N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NCC)c1nc(cc(n1)N(CC)CC)C(C)(C)C

InChI:

InChI=1/C20H30N4O2S/c1-7-21-18(25)15-11-10-14(26-15)13-27-19-22-16(20(4,5)6)12-17(23-19)24(8-2)9-3/h10-12H,7-9,13H2,1-6H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.035 kcal/mol

Physical Properties
Molecular Weight: 390.552 g/mol	logS: -5.8684	SlogP: 4.5217	Reactive groups: 0

Topological Properties
Globularity: 0.121639	Sterimol/B1: 1.969	Sterimol/B2: 5.25693	Sterimol/B3: 6.92618
Sterimol/B4: 7.70265	Sterimol/L: 17.6403

Surface and Volume Properties
Accessible surface: 722.161	Positive charged surface: 488.917	Negative charged surface: 233.244	Volume: 395.75
Hydrophobic surface: 475.463	Hydrophilic surface: 246.698

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.