MMsINC Database Search


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MMsINC code: MMs02982104

Type: Neutral
Formula: C₁₉H₂₃ClN₂S₂

SMILES:

Clc1ccc(SCC(CNC(=S)Nc2cc(C)c(cc2)C)C)cc1

InChI:

InChI=1/C19H23ClN2S2/c1-13(12-24-18-8-5-16(20)6-9-18)11-21-19(23)22-17-7-4-14(2)15(3)10-17/h4-10,13H,11-12H2,1-3H3,(H2,21,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1431 kcal/mol

Physical Properties
Molecular Weight: 378.992 g/mol	logS: -7.54624	SlogP: 5.67164	Reactive groups: 0

Topological Properties
Globularity: 0.0282982	Sterimol/B1: 3.03581	Sterimol/B2: 3.49758	Sterimol/B3: 4.10548
Sterimol/B4: 5.45847	Sterimol/L: 21.5054

Surface and Volume Properties
Accessible surface: 667.081	Positive charged surface: 349.388	Negative charged surface: 317.693	Volume: 361.875
Hydrophobic surface: 536.631	Hydrophilic surface: 130.45

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.