MMsINC Database Search


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MMsINC code: MMs03060912

Type: Neutral
Formula: C₁₆H₁₉ClN₂S

SMILES:

Clc1cc(ccc1)C(N1CCNCC1)c1sccc1C

InChI:

InChI=1/C16H19ClN2S/c1-12-5-10-20-16(12)15(19-8-6-18-7-9-19)13-3-2-4-14(17)11-13/h2-5,10-11,15,18H,6-9H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4694 kcal/mol

Physical Properties
Molecular Weight: 306.861 g/mol	logS: -3.64144	SlogP: 3.80002	Reactive groups: 0

Topological Properties
Globularity: 0.313035	Sterimol/B1: 2.06664	Sterimol/B2: 3.16128	Sterimol/B3: 6.48012
Sterimol/B4: 8.21461	Sterimol/L: 10.8991

Surface and Volume Properties
Accessible surface: 519.419	Positive charged surface: 306.04	Negative charged surface: 213.379	Volume: 293.375
Hydrophobic surface: 487.917	Hydrophilic surface: 31.502

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

MMs03060913
PUBCHEM-ZINC03730668