MMsINC Database Search


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MMsINC code: MMs02720500

Type: Ionized
Formula: C₁₇H₁₉N₄O₂S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)N2CCN(CC2)c2ccccc2)cc1

InChI:

InChI=1/C17H20N4O2S2/c18-25(22,23)16-8-6-14(7-9-16)19-17(24)21-12-10-20(11-13-21)15-4-2-1-3-5-15/h1-9H,10-13H2,(H3,18,19,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9468 kcal/mol

Physical Properties
Molecular Weight: 375.497 g/mol	logS: -4.89737	SlogP: 2.1772	Reactive groups: 0

Topological Properties
Globularity: 0.0724951	Sterimol/B1: 3.41697	Sterimol/B2: 3.45426	Sterimol/B3: 3.65489
Sterimol/B4: 9.12523	Sterimol/L: 16.6616

Surface and Volume Properties
Accessible surface: 608.952	Positive charged surface: 307.118	Negative charged surface: 301.835	Volume: 338.125
Hydrophobic surface: 408.65	Hydrophilic surface: 200.302

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02720499
PUBCHEM-ZINC00651634