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NCID-ZINC01579482

MMsINC code: MMs02237279

Type: Tautomer
Formula: C₉H₁₃NS₂

SMILES:

S(SCCN)c1ccc(cc1)C

InChI:

InChI=1/C9H13NS2/c1-8-2-4-9(5-3-8)12-11-7-6-10/h2-5H,6-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8935 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 199.342 g/mol	logS: -3.67536	SlogP: 2.69402	Reactive groups: 1

Topological Properties
Globularity: 0.0834808	Sterimol/B1: 2.70639	Sterimol/B2: 2.79915	Sterimol/B3: 4.70034
Sterimol/B4: 4.99791	Sterimol/L: 13.0643

Surface and Volume Properties
Accessible surface: 415.952	Positive charged surface: 242.797	Negative charged surface: 173.155	Volume: 196.125
Hydrophobic surface: 313.402	Hydrophilic surface: 102.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02237278
NCID-ZINC01579482