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MMsINC code: MMs01495661

Type: Neutral
Formula: C₁₃H₁₇N₄O₃S+

SMILES:

S(CC(=O)NC(=O)NCC)c1[nH+]c2c([nH]1)cc(OC)cc2

InChI:

InChI=1/C13H16N4O3S/c1-3-14-12(19)17-11(18)7-21-13-15-9-5-4-8(20-2)6-10(9)16-13/h4-6H,3,7H2,1-2H3,(H,15,16)(H2,14,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.1649 kcal/mol

Physical Properties
Molecular Weight: 309.37 g/mol	logS: -4.18202	SlogP: 0.9284	Reactive groups: 0

Topological Properties
Globularity: 0.0171569	Sterimol/B1: 2.39625	Sterimol/B2: 3.60664	Sterimol/B3: 3.83197
Sterimol/B4: 5.93643	Sterimol/L: 18.2328

Surface and Volume Properties
Accessible surface: 569.068	Positive charged surface: 398.128	Negative charged surface: 170.94	Volume: 278.875
Hydrophobic surface: 346.229	Hydrophilic surface: 222.839

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01495662
ENAMINE-ZINC03534819