MMsINC Database Search


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MMsINC code: MMs00260979

Type: Neutral
Formula: C₁₄H₂₀N₄O₄S

SMILES:

S(CCC(O)=O)c1nc2N(C)C(=O)NC(=O)c2n1CCCCC

InChI:

InChI=1/C14H20N4O4S/c1-3-4-5-7-18-10-11(17(2)13(22)16-12(10)21)15-14(18)23-8-6-9(19)20/h3-8H2,1-2H3,(H,19,20)(H,16,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-35.6443 kcal/mol

Physical Properties
Molecular Weight: 340.404 g/mol	logS: -3.85464	SlogP: 2.2061	Reactive groups: 0

Topological Properties
Globularity: 0.0520801	Sterimol/B1: 2.56553	Sterimol/B2: 3.65687	Sterimol/B3: 4.55364
Sterimol/B4: 9.1497	Sterimol/L: 15.5182

Surface and Volume Properties
Accessible surface: 593.539	Positive charged surface: 420.574	Negative charged surface: 172.965	Volume: 307.125
Hydrophobic surface: 315.768	Hydrophilic surface: 277.771

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00260980
ASINEX-ZINC02029678