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MMsINC code: MMs01445347

Type: Ionized
Formula: C₁₇H₁₈N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C17H19N3O4S/c18-25(23,24)15-8-6-14(7-9-15)11-19-17(22)12-20-16(21)10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H4,18,19,20,21,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9555 kcal/mol

Physical Properties
Molecular Weight: 360.414 g/mol	logS: -3.78395	SlogP: 0.89967	Reactive groups: 0

Topological Properties
Globularity: 0.044134	Sterimol/B1: 3.05645	Sterimol/B2: 3.67338	Sterimol/B3: 3.70722
Sterimol/B4: 5.64735	Sterimol/L: 21.5716

Surface and Volume Properties
Accessible surface: 646.223	Positive charged surface: 345.06	Negative charged surface: 301.164	Volume: 325.25
Hydrophobic surface: 433.973	Hydrophilic surface: 212.25

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs01445346
ENAMINE-ZINC03442941