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NCID-ZINC05048106

MMsINC code: MMs02432495

Type: Tautomer
Formula: C₈H₁₇N₃S

SMILES:

S(CCN1CCCCC1)C(N)=N

InChI:

InChI=1/C8H17N3S/c9-8(10)12-7-6-11-4-2-1-3-5-11/h1-7H2,(H3,9,10)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.60402 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 187.311 g/mol	logS: -1.76974	SlogP: 1.09897	Reactive groups: 0

Topological Properties
Globularity: 0.0582672	Sterimol/B1: 2.35302	Sterimol/B2: 2.48579	Sterimol/B3: 3.95919
Sterimol/B4: 5.1769	Sterimol/L: 13.4636

Surface and Volume Properties
Accessible surface: 404.677	Positive charged surface: 302.981	Negative charged surface: 101.696	Volume: 191.5
Hydrophobic surface: 250.241	Hydrophilic surface: 154.436

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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Parent related molecule:

MMs02432494
NCID-ZINC05048106