MMsINC Database Search


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MMsINC code: MMs03060986

Type: Neutral
Formula: C₁₄H₁₈N₂S₂

SMILES:

s1cc(cc1C(N1CCNCC1)c1ccsc1)C

InChI:

InChI=1/C14H18N2S2/c1-11-8-13(18-9-11)14(12-2-7-17-10-12)16-5-3-15-4-6-16/h2,7-10,14-15H,3-6H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8857 kcal/mol

Physical Properties
Molecular Weight: 278.444 g/mol	logS: -2.5609	SlogP: 3.20812	Reactive groups: 0

Topological Properties
Globularity: 0.137916	Sterimol/B1: 2.6483	Sterimol/B2: 3.90586	Sterimol/B3: 4.33401
Sterimol/B4: 7.73557	Sterimol/L: 12.9273

Surface and Volume Properties
Accessible surface: 493.713	Positive charged surface: 305.095	Negative charged surface: 188.618	Volume: 268.625
Hydrophobic surface: 461.882	Hydrophilic surface: 31.831

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03060987
PUBCHEM-ZINC03730776