MMsINC Database Search


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MMsINC code: MMs02315011

Type: Neutral
Formula: C₁₄H₂₁N₅S

SMILES:

S(CCC)c1ccc(N2C(N=C(N=C2N)N)(C)C)cc1

InChI:

InChI=1/C14H21N5S/c1-4-9-20-11-7-5-10(6-8-11)19-13(16)17-12(15)18-14(19,2)3/h5-8H,4,9H2,1-3H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.00298 kcal/mol

Physical Properties
Molecular Weight: 291.423 g/mol	logS: -4.36185	SlogP: 2.3742	Reactive groups: 0

Topological Properties
Globularity: 0.109388	Sterimol/B1: 3.25475	Sterimol/B2: 4.1991	Sterimol/B3: 5.11056
Sterimol/B4: 5.827	Sterimol/L: 16.2678

Surface and Volume Properties
Accessible surface: 544.34	Positive charged surface: 367.222	Negative charged surface: 177.118	Volume: 288.125
Hydrophobic surface: 296.582	Hydrophilic surface: 247.758

Pharmacophoric Properties
Hydrogen bond donors: 2	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.