MMsINC Database Search


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MMsINC code: MMs00090693

Type: Neutral
Formula: C₁₃H₁₄N₂S

SMILES:

S=C(N1CCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H14N2S/c16-13(15-7-3-4-8-15)11-9-14-12-6-2-1-5-10(11)12/h1-2,5-6,9,14H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.12 kcal/mol

Physical Properties
Molecular Weight: 230.335 g/mol	logS: -3.7392	SlogP: 2.9392	Reactive groups: 0

Topological Properties
Globularity: 0.139306	Sterimol/B1: 2.55243	Sterimol/B2: 3.96632	Sterimol/B3: 5.25681
Sterimol/B4: 6.48148	Sterimol/L: 12.8721

Surface and Volume Properties
Accessible surface: 444.942	Positive charged surface: 271.112	Negative charged surface: 170.733	Volume: 228.75
Hydrophobic surface: 343.342	Hydrophilic surface: 101.6

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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Ions/Tautomers related molecules: no related molecules available.