MMsINC Database Search


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MMsINC code: MMs01360602

Type: Ionized
Formula: C₁₇H₁₆N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)COc1ccc(cc1)C#N

InChI:

InChI=1/C17H17N3O4S/c18-11-14-1-5-15(6-2-14)24-12-17(21)20-10-9-13-3-7-16(8-4-13)25(19,22)23/h1-8H,9-10,12H2,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.352 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -4.03913	SlogP: 1.26755	Reactive groups: 0

Topological Properties
Globularity: 0.0260341	Sterimol/B1: 2.44995	Sterimol/B2: 3.31228	Sterimol/B3: 4.4261
Sterimol/B4: 4.85531	Sterimol/L: 23.0664

Surface and Volume Properties
Accessible surface: 639.093	Positive charged surface: 325.725	Negative charged surface: 313.368	Volume: 320
Hydrophobic surface: 389.709	Hydrophilic surface: 249.384

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

search links for this molecule:

Parent related molecule:

MMs01360601
ENAMINE-ZINC03305026