MMsINC Database Search


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MMsINC code: MMs02801211

Type: Neutral
Formula: C₁₄H₂₁N₇O₂S

SMILES:

S=C(NCC)N1CCN(CC1)c1[nH]c2c(n1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C14H21N7O2S/c1-4-15-13(24)21-7-5-20(6-8-21)12-16-9-10(17-12)18(2)14(23)19(3)11(9)22/h4-8H2,1-3H3,(H,15,24)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0396 kcal/mol

Physical Properties
Molecular Weight: 351.435 g/mol	logS: -3.1609	SlogP: 0.0679	Reactive groups: 0

Topological Properties
Globularity: 0.0457074	Sterimol/B1: 2.24139	Sterimol/B2: 3.2513	Sterimol/B3: 5.08974
Sterimol/B4: 5.9795	Sterimol/L: 18.36

Surface and Volume Properties
Accessible surface: 594.314	Positive charged surface: 453.498	Negative charged surface: 140.816	Volume: 316.375
Hydrophobic surface: 369.988	Hydrophilic surface: 224.326

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.