MMsINC Database Search


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MMsINC code: MMs02847205

Type: Neutral
Formula: C₁₇H₂₁ClN₂S

SMILES:

ClCCSCCNc1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C17H21ClN2S/c18-9-11-21-12-10-19-17-13-5-1-3-7-15(13)20-16-8-4-2-6-14(16)17/h1,3,5,7H,2,4,6,8-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.687 kcal/mol

Physical Properties
Molecular Weight: 320.888 g/mol	logS: -4.61585	SlogP: 4.49744	Reactive groups: 1

Topological Properties
Globularity: 0.057263	Sterimol/B1: 2.54081	Sterimol/B2: 2.79584	Sterimol/B3: 3.42576
Sterimol/B4: 9.67335	Sterimol/L: 16.3769

Surface and Volume Properties
Accessible surface: 583.109	Positive charged surface: 361.968	Negative charged surface: 216.885	Volume: 310.75
Hydrophobic surface: 445.803	Hydrophilic surface: 137.306

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.