MMsINC Database Search


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MMsINC code: MMs01365492

Type: Neutral
Formula: C₁₃H₂₀N₂S

SMILES:

S=C(Nc1ccccc1C)NC(CCC)C

InChI:

InChI=1/C13H20N2S/c1-4-7-11(3)14-13(16)15-12-9-6-5-8-10(12)2/h5-6,8-9,11H,4,7H2,1-3H3,(H2,14,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0188 kcal/mol

Physical Properties
Molecular Weight: 236.383 g/mol	logS: -4.17671	SlogP: 3.47002	Reactive groups: 0

Topological Properties
Globularity: 0.117717	Sterimol/B1: 2.51746	Sterimol/B2: 3.27859	Sterimol/B3: 5.24981
Sterimol/B4: 5.53931	Sterimol/L: 14.5706

Surface and Volume Properties
Accessible surface: 493.948	Positive charged surface: 315.152	Negative charged surface: 178.796	Volume: 253.25
Hydrophobic surface: 384.07	Hydrophilic surface: 109.878

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.