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NCID-ZINC01730265

MMsINC code: MMs02353232

Type: Neutral
Formula: C₇H₁₇NOS

SMILES:

S(CC(N)CO)CCCC

InChI:

InChI=1/C7H17NOS/c1-2-3-4-10-6-7(8)5-9/h7,9H,2-6,8H2,1H3/t7-/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.688 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.285 g/mol	logS: -1.11544	SlogP: 0.8393	Reactive groups: 0

Topological Properties
Globularity: 0.0409439	Sterimol/B1: 2.85249	Sterimol/B2: 2.91543	Sterimol/B3: 3.33481
Sterimol/B4: 3.3387	Sterimol/L: 14.7707

Surface and Volume Properties
Accessible surface: 401.77	Positive charged surface: 316.015	Negative charged surface: 85.7548	Volume: 176.125
Hydrophobic surface: 250.04	Hydrophilic surface: 151.73

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02353233
NCID-ZINC01730265