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MMsINC code: MMs01454181

Type: Ionized
Formula: C₁₆H₁₅N₄O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1n[nH]c2c1cccc2

InChI:

InChI=1/C16H16N4O3S/c17-24(22,23)12-7-5-11(6-8-12)9-10-18-16(21)15-13-3-1-2-4-14(13)19-20-15/h1-8H,9-10H2,(H4,17,18,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8275 kcal/mol

Physical Properties
Molecular Weight: 343.387 g/mol	logS: -4.04702	SlogP: 1.50697	Reactive groups: 0

Topological Properties
Globularity: 0.0173371	Sterimol/B1: 2.52606	Sterimol/B2: 3.08448	Sterimol/B3: 3.21381
Sterimol/B4: 6.07187	Sterimol/L: 19.6145

Surface and Volume Properties
Accessible surface: 579.891	Positive charged surface: 294.347	Negative charged surface: 280.074	Volume: 303
Hydrophobic surface: 373.113	Hydrophilic surface: 206.778

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 3	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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Parent related molecule:

MMs01454180
ENAMINE-ZINC03456265