MMsINC Database Search


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MMsINC code: MMs03878448

Type: Neutral
Formula: C₁₄H₁₇NS

SMILES:

Sc1c2c(ccc1)c(N(C(C)C)C)ccc2

InChI:

InChI=1/C14H17NS/c1-10(2)15(3)13-8-4-7-12-11(13)6-5-9-14(12)16/h4-10,16H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.632 kcal/mol

Physical Properties
Molecular Weight: 231.363 g/mol	logS: -4.86257	SlogP: 3.9731	Reactive groups: 0

Topological Properties
Globularity: 0.182735	Sterimol/B1: 3.83073	Sterimol/B2: 4.18909	Sterimol/B3: 4.49591
Sterimol/B4: 5.77956	Sterimol/L: 12.8832

Surface and Volume Properties
Accessible surface: 446.69	Positive charged surface: 273.807	Negative charged surface: 166.481	Volume: 241.25
Hydrophobic surface: 362.16	Hydrophilic surface: 84.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.