MMsINC Database Search


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MMsINC code: MMs02700830

Type: Ionized
Formula: C₁₃H₁₈N₃O₂S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)N2CC(CCC2)C)cc1

InChI:

InChI=1/C13H19N3O2S2/c1-10-3-2-8-16(9-10)13(19)15-11-4-6-12(7-5-11)20(14,17)18/h4-7,10H,2-3,8-9H2,1H3,(H3,14,15,17,18,19)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7563 kcal/mol

Physical Properties
Molecular Weight: 312.438 g/mol	logS: -3.9827	SlogP: 2.0869	Reactive groups: 0

Topological Properties
Globularity: 0.117967	Sterimol/B1: 3.05967	Sterimol/B2: 3.51398	Sterimol/B3: 5.24973
Sterimol/B4: 6.35515	Sterimol/L: 15.4425

Surface and Volume Properties
Accessible surface: 522.869	Positive charged surface: 278.401	Negative charged surface: 244.467	Volume: 280.875
Hydrophobic surface: 319.868	Hydrophilic surface: 203.001

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs02700829
PUBCHEM-ZINC00539223