MMsINC Database Search


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MMsINC code: MMs01211444

Type: Neutral
Formula: C₁₆H₂₂N₄O₂S

SMILES:

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

InChI:

InChI=1/C16H22N4O2S/c1-5-11-9-14(20(3)4)19-16(18-11)23-10-12-7-8-13(22-12)15(21)17-6-2/h7-9H,5-6,10H2,1-4H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7625 kcal/mol

Physical Properties
Molecular Weight: 334.444 g/mol	logS: -4.81044	SlogP: 3.00637	Reactive groups: 0

Topological Properties
Globularity: 0.101131	Sterimol/B1: 2.24291	Sterimol/B2: 4.59663	Sterimol/B3: 4.92279
Sterimol/B4: 8.84555	Sterimol/L: 17.0267

Surface and Volume Properties
Accessible surface: 644.541	Positive charged surface: 457.776	Negative charged surface: 186.765	Volume: 327
Hydrophobic surface: 471.068	Hydrophilic surface: 173.473

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.