MMsINC Database Search


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MMsINC code: MMs00260980

Type: Ionized
Formula: C₁₄H₁₉N₄O₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-44.0054 kcal/mol

Physical Properties
Molecular Weight: 339.396 g/mol	logS: -4.11509	SlogP: 0.8714	Reactive groups: 0

Topological Properties
Globularity: 0.0527622	Sterimol/B1: 2.61899	Sterimol/B2: 3.60397	Sterimol/B3: 6.53719
Sterimol/B4: 8.07158	Sterimol/L: 15.0458

Surface and Volume Properties
Accessible surface: 590.442	Positive charged surface: 396.785	Negative charged surface: 193.658	Volume: 305.25
Hydrophobic surface: 310.012	Hydrophilic surface: 280.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00260979
ASINEX-ZINC02029678