MMsINC Database Search


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MMsINC code: MMs00593589

Type: Neutral
Formula: C₁₃H₁₇N₃OS

SMILES:

S=C(NCCc1c2cc(OC)ccc2[nH]c1)NC

InChI:

InChI=1/C13H17N3OS/c1-14-13(18)15-6-5-9-8-16-12-4-3-10(17-2)7-11(9)12/h3-4,7-8,16H,5-6H2,1-2H3,(H2,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2551 kcal/mol

Physical Properties
Molecular Weight: 263.365 g/mol	logS: -2.99062	SlogP: 1.81287	Reactive groups: 1

Topological Properties
Globularity: 0.0491956	Sterimol/B1: 3.67705	Sterimol/B2: 3.89204	Sterimol/B3: 3.97463
Sterimol/B4: 6.59585	Sterimol/L: 15.4977

Surface and Volume Properties
Accessible surface: 514.152	Positive charged surface: 364.832	Negative charged surface: 145.033	Volume: 255.625
Hydrophobic surface: 353.55	Hydrophilic surface: 160.602

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.