MMsINC Database Search


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MMsINC code: MMs00648672

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₄OS

SMILES:

Clc1cc(Cl)ccc1C1NC(=S)NC(C)=C1C(=O)Nc1ncccc1

InChI:

InChI=1/C17H14Cl2N4OS/c1-9-14(16(24)22-13-4-2-3-7-20-13)15(23-17(25)21-9)11-6-5-10(18)8-12(11)19/h2-8,15H,1H3,(H,20,22,24)(H2,21,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1509 kcal/mol

Physical Properties
Molecular Weight: 393.298 g/mol	logS: -5.84416	SlogP: 3.9154	Reactive groups: 0

Topological Properties
Globularity: 0.148292	Sterimol/B1: 2.25985	Sterimol/B2: 2.4787	Sterimol/B3: 5.57675
Sterimol/B4: 10.5256	Sterimol/L: 15.5611

Surface and Volume Properties
Accessible surface: 579.427	Positive charged surface: 259.803	Negative charged surface: 319.624	Volume: 330.875
Hydrophobic surface: 427.6	Hydrophilic surface: 151.827

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.