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MMsINC code: MMs02942340

Type: Ionized
Formula: C₁₄H₁₈N₅O₂S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)NC(C)c2cn(nc2C)C)cc1

InChI:

InChI=1/C14H19N5O2S2/c1-9(13-8-19(3)18-10(13)2)16-14(22)17-11-4-6-12(7-5-11)23(15,20)21/h4-9H,1-3H3,(H4,15,16,17,20,21,22)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2965 kcal/mol

Physical Properties
Molecular Weight: 352.463 g/mol	logS: -3.63438	SlogP: 2.20242	Reactive groups: 0

Topological Properties
Globularity: 0.0959413	Sterimol/B1: 2.45373	Sterimol/B2: 3.46441	Sterimol/B3: 6.10664
Sterimol/B4: 6.50557	Sterimol/L: 17.601

Surface and Volume Properties
Accessible surface: 605.619	Positive charged surface: 325.999	Negative charged surface: 279.62	Volume: 315.625
Hydrophobic surface: 379.556	Hydrophilic surface: 226.063

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

MMs02942339
PUBCHEM-ZINC02858052