MMsINC Database Search


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MMsINC code: MMs01486192

Type: Neutral
Formula: C₁₈H₂₄N₄O₄S

SMILES:

S(CC(=O)NC(=O)NCC)C1=Nc2c(cccc2)C(=O)N1CCCOCC

InChI:

InChI=1/C18H24N4O4S/c1-3-19-17(25)21-15(23)12-27-18-20-14-9-6-5-8-13(14)16(24)22(18)10-7-11-26-4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H2,19,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1602 kcal/mol

Physical Properties
Molecular Weight: 392.48 g/mol	logS: -4.53323	SlogP: 2.1354	Reactive groups: 0

Topological Properties
Globularity: 0.0356041	Sterimol/B1: 3.13486	Sterimol/B2: 3.76828	Sterimol/B3: 6.51233
Sterimol/B4: 9.33986	Sterimol/L: 18.2441

Surface and Volume Properties
Accessible surface: 711.15	Positive charged surface: 496.015	Negative charged surface: 215.135	Volume: 368
Hydrophobic surface: 494.439	Hydrophilic surface: 216.711

Pharmacophoric Properties
Hydrogen bond donors: 2	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.