MMsINC Database Search


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MMsINC code: MMs01769171

Type: Neutral
Formula: C₂₁H₁₄ClN₃O₂S

SMILES:

Clc1cc(ccc1)-c1oc(cc1)C1NC(=O)C(C#N)=C(S)N1c1ccccc1

InChI:

InChI=1/C21H14ClN3O2S/c22-14-6-4-5-13(11-14)17-9-10-18(27-17)19-24-20(26)16(12-23)21(28)25(19)15-7-2-1-3-8-15/h1-11,19,28H,(H,24,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4079 kcal/mol

Physical Properties
Molecular Weight: 407.881 g/mol	logS: -8.16612	SlogP: 4.99548	Reactive groups: 0

Topological Properties
Globularity: 0.164573	Sterimol/B1: 2.493	Sterimol/B2: 3.1321	Sterimol/B3: 5.96822
Sterimol/B4: 9.49307	Sterimol/L: 16.1118

Surface and Volume Properties
Accessible surface: 624.52	Positive charged surface: 265.15	Negative charged surface: 359.37	Volume: 362.75
Hydrophobic surface: 454.551	Hydrophilic surface: 169.969

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: no related molecules available.