MMsINC Database Search


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MMsINC code: MMs01604829

Type: Neutral
Formula: C₂₀H₂₁N₄O₃S+

SMILES:

S(C(C(=O)NC(=O)N)C)c1[nH+]cc(n1-c1ccccc1OC)-c1ccccc1

InChI:

InChI=1/C20H20N4O3S/c1-13(18(25)23-19(21)26)28-20-22-12-16(14-8-4-3-5-9-14)24(20)15-10-6-7-11-17(15)27-2/h3-13H,1-2H3,(H3,21,23,25,26)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9818 kcal/mol

Physical Properties
Molecular Weight: 397.479 g/mol	logS: -6.58558	SlogP: 2.6425	Reactive groups: 0

Topological Properties
Globularity: 0.174459	Sterimol/B1: 2.23315	Sterimol/B2: 4.61828	Sterimol/B3: 6.74689
Sterimol/B4: 7.16048	Sterimol/L: 17.3226

Surface and Volume Properties
Accessible surface: 641.076	Positive charged surface: 420.95	Negative charged surface: 220.126	Volume: 371.375
Hydrophobic surface: 399.576	Hydrophilic surface: 241.5

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01604830
ENAMINE-ZINC05263661