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MMsINC code: MMs01455617

Type: Ionized
Formula: C₁₇H₁₅N₄O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1cc2nccnc2cc1

InChI:

InChI=1/C17H16N4O3S/c18-25(23,24)14-4-1-12(2-5-14)7-8-21-17(22)13-3-6-15-16(11-13)20-10-9-19-15/h1-6,9-11H,7-8H2,(H3,18,21,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9705 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -2.91058	SlogP: 1.57387	Reactive groups: 0

Topological Properties
Globularity: 0.0156742	Sterimol/B1: 2.67433	Sterimol/B2: 3.01941	Sterimol/B3: 3.47503
Sterimol/B4: 5.28798	Sterimol/L: 20.6493

Surface and Volume Properties
Accessible surface: 600.048	Positive charged surface: 334.937	Negative charged surface: 265.111	Volume: 316.5
Hydrophobic surface: 404.231	Hydrophilic surface: 195.817

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01455616
ENAMINE-ZINC03458513