MMsINC Database Search


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MMsINC code: MMs02244121

Type: Neutral
Formula: C₁₁H₁₈N₄S

SMILES:

S=C(Nc1ccc(N(CC)CC)cc1)NN

InChI:

InChI=1/C11H18N4S/c1-3-15(4-2)10-7-5-9(6-8-10)13-11(16)14-12/h5-8H,3-4,12H2,1-2H3,(H2,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2052 kcal/mol

Physical Properties
Molecular Weight: 238.359 g/mol	logS: -3.13101	SlogP: 1.6929	Reactive groups: 0

Topological Properties
Globularity: 0.0479328	Sterimol/B1: 2.28263	Sterimol/B2: 2.29144	Sterimol/B3: 3.77822
Sterimol/B4: 6.70235	Sterimol/L: 13.8203

Surface and Volume Properties
Accessible surface: 471.541	Positive charged surface: 307.141	Negative charged surface: 164.4	Volume: 239
Hydrophobic surface: 239.794	Hydrophilic surface: 231.747

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.