MMsINC Database Search


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MMsINC code: MMs03567091

Type: Neutral
Formula: C₁₆H₂₀N₄O₃S

SMILES:

s1ccnc1NC(=O)CN(C(=O)c1cccnc1)CCCOCC

InChI:

InChI=1/C16H20N4O3S/c1-2-23-9-4-8-20(15(22)13-5-3-6-17-11-13)12-14(21)19-16-18-7-10-24-16/h3,5-7,10-11H,2,4,8-9,12H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2199 kcal/mol

Physical Properties
Molecular Weight: 348.427 g/mol	logS: -2.3063	SlogP: 2.0456	Reactive groups: 0

Topological Properties
Globularity: 0.054336	Sterimol/B1: 2.50684	Sterimol/B2: 4.25588	Sterimol/B3: 5.27699
Sterimol/B4: 7.10729	Sterimol/L: 17.0219

Surface and Volume Properties
Accessible surface: 612.643	Positive charged surface: 433.336	Negative charged surface: 179.307	Volume: 323
Hydrophobic surface: 476.908	Hydrophilic surface: 135.735

Pharmacophoric Properties
Hydrogen bond donors: 1	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.